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 1c1z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRTcPKPDDL PFSTVVPLKT FYEPGEEITY ScKPGYVSRG GMRKFIcPLT DATA SEQUENCE GLWPINTLKc TPRVcPFAGI LENGAVRYTT FEYPNTISFS CNTGFYLNGA DATA SEQUENCE DSAKcTEEGK WSPELPVCAP IICPPPSIPT FATLRVYKPS AGNNSLYRDT DATA SEQUENCE AVFECLPQHA MFGNDTITCT THGNWTKLPE CREVKCPFPS RPDNGFVNYP DATA SEQUENCE AKPTLYYKDK ATFGCHDGYS LDGPEEIECT KLGNWSAMPS CKASCKLPVK DATA SEQUENCE KATVVYQGER VKIQEKFKNG MLHGDKVSFF CKNKEKKCSY TEDAQCIDGT DATA SEQUENCE IEVPKCFKEH SSLAFWKTDA SDVKPC 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.878 174.900 -0.036 0.000 0.946 1 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 2 R N -1.011 119.467 120.500 -0.036 0.000 2.541 2 R HA 0.796 5.136 4.340 -0.000 0.000 0.254 2 R C -0.151 176.127 176.300 -0.037 0.000 1.130 2 R CA -0.041 56.031 56.100 -0.047 0.000 1.152 2 R CB 1.337 31.607 30.300 -0.051 0.000 1.222 2 R HN 0.814 nan 8.270 nan 0.000 0.579 3 T N -2.868 111.662 114.554 -0.040 0.000 2.932 3 T HA 0.299 4.649 4.350 -0.000 0.000 0.318 3 T C -0.441 174.255 174.700 -0.006 0.000 1.265 3 T CA -0.859 61.251 62.100 0.017 0.000 1.036 3 T CB 0.842 69.748 68.868 0.062 0.000 1.209 3 T HN 0.540 nan 8.240 nan 0.000 0.484 4 c N 4.495 123.084 118.600 -0.018 0.000 2.536 4 c HA 0.679 5.249 4.570 -0.000 0.000 0.396 4 c C -1.481 172.786 174.090 0.296 0.000 1.279 4 c CA -0.788 55.448 56.329 -0.155 0.000 2.148 4 c CB 0.360 42.320 42.510 -0.916 0.000 2.584 4 c HN 0.755 nan 8.230 nan 0.000 0.579 5 P HA 0.168 nan 4.420 nan 0.000 0.282 5 P C -0.961 176.693 177.300 0.590 0.000 1.287 5 P CA -0.557 62.782 63.100 0.399 0.000 0.792 5 P CB 0.596 32.446 31.700 0.251 0.000 1.163 6 K N 0.702 121.331 120.400 0.381 0.000 2.524 6 K HA 0.078 4.398 4.320 -0.000 0.000 0.279 6 K C -2.031 174.708 176.600 0.233 0.000 0.993 6 K CA -0.816 55.659 56.287 0.314 0.000 1.030 6 K CB -0.732 31.861 32.500 0.155 0.000 0.891 6 K HN 0.283 nan 8.250 nan 0.000 0.488 7 P HA 0.034 nan 4.420 nan 0.000 0.275 7 P C -1.149 176.093 177.300 -0.097 0.000 1.227 7 P CA -0.221 62.720 63.100 -0.264 0.000 0.781 7 P CB 0.538 31.910 31.700 -0.547 0.000 0.906 8 D N 1.463 121.824 120.400 -0.065 0.000 2.472 8 D HA -0.048 4.592 4.640 -0.000 0.000 0.237 8 D C 0.111 176.423 176.300 0.021 0.000 1.141 8 D CA 0.787 54.778 54.000 -0.015 0.000 0.875 8 D CB 0.439 41.218 40.800 -0.036 0.000 1.192 8 D HN 0.339 nan 8.370 nan 0.000 0.450 9 D N 2.591 122.985 120.400 -0.009 0.000 2.393 9 D HA 0.141 4.781 4.640 -0.000 0.000 0.232 9 D C -0.211 176.082 176.300 -0.011 0.000 1.192 9 D CA -0.313 53.675 54.000 -0.020 0.000 0.882 9 D CB 0.371 41.142 40.800 -0.049 0.000 1.038 9 D HN 0.236 nan 8.370 nan 0.000 0.499 10 L N 4.740 126.005 121.223 0.070 0.000 2.350 10 L HA 0.304 4.644 4.340 -0.000 0.000 0.275 10 L C -1.917 174.894 176.870 -0.099 0.000 1.099 10 L CA -1.870 52.971 54.840 0.002 0.000 0.808 10 L CB 0.958 43.053 42.059 0.060 0.000 1.149 10 L HN 0.151 nan 8.230 nan 0.000 0.442 11 P HA -0.060 nan 4.420 nan 0.000 0.260 11 P C -0.355 176.663 177.300 -0.470 0.000 1.172 11 P CA 0.393 63.175 63.100 -0.529 0.000 0.760 11 P CB -0.068 31.272 31.700 -0.600 0.000 0.773 12 F N -0.086 119.722 119.950 -0.236 0.000 3.093 12 F HA -0.282 4.245 4.527 -0.000 0.000 0.287 12 F C 0.846 176.455 175.800 -0.318 0.000 0.882 12 F CA 0.317 58.030 58.000 -0.478 0.000 1.063 12 F CB -2.204 36.216 39.000 -0.968 0.000 1.097 12 F HN 0.349 nan 8.300 nan 0.000 0.604 13 S N -1.794 113.882 115.700 -0.040 0.000 2.806 13 S HA 0.927 5.397 4.470 -0.000 0.000 0.315 13 S C -0.287 174.288 174.600 -0.043 0.000 1.127 13 S CA -0.490 57.714 58.200 0.006 0.000 0.918 13 S CB 3.007 66.278 63.200 0.119 0.000 1.240 13 S HN 0.073 nan 8.310 nan 0.000 0.552 14 T N 0.592 115.104 114.554 -0.070 0.000 3.032 14 T HA 0.561 4.911 4.350 -0.000 0.000 0.312 14 T C -1.443 173.101 174.700 -0.259 0.000 1.078 14 T CA -0.469 61.552 62.100 -0.132 0.000 1.028 14 T CB 1.509 70.332 68.868 -0.075 0.000 1.091 14 T HN 0.608 nan 8.240 nan 0.000 0.457 15 V N 3.557 123.253 119.914 -0.362 0.000 2.513 15 V HA 0.823 4.943 4.120 -0.000 0.000 0.299 15 V C -0.601 175.337 176.094 -0.260 0.000 1.035 15 V CA -0.562 61.430 62.300 -0.514 0.000 0.889 15 V CB 1.905 33.256 31.823 -0.787 0.000 0.988 15 V HN 0.740 nan 8.190 nan 0.000 0.440 16 V N 5.704 125.504 119.914 -0.191 0.000 2.777 16 V HA 0.461 4.581 4.120 -0.000 0.000 0.306 16 V C -2.651 173.424 176.094 -0.031 0.000 1.112 16 V CA -1.468 60.783 62.300 -0.081 0.000 0.917 16 V CB 2.681 34.471 31.823 -0.054 0.000 1.018 16 V HN 0.756 nan 8.190 nan 0.000 0.426 17 P HA 0.301 nan 4.420 nan 0.000 0.286 17 P C -0.899 176.468 177.300 0.112 0.000 1.269 17 P CA -0.407 62.724 63.100 0.052 0.000 0.787 17 P CB 1.919 33.661 31.700 0.070 0.000 0.920 18 L N 4.668 125.908 121.223 0.028 0.000 2.282 18 L HA 0.293 4.633 4.340 -0.000 0.000 0.287 18 L C 0.102 176.960 176.870 -0.020 0.000 1.075 18 L CA 0.238 55.104 54.840 0.042 0.000 0.839 18 L CB -0.483 41.548 42.059 -0.047 0.000 1.219 18 L HN 0.278 nan 8.230 nan 0.000 0.434 19 K N 1.715 122.060 120.400 -0.091 0.000 2.280 19 K HA 0.529 4.849 4.320 -0.000 0.000 0.234 19 K C 0.924 177.353 176.600 -0.286 0.000 1.028 19 K CA -0.041 56.021 56.287 -0.375 0.000 0.882 19 K CB 1.195 33.192 32.500 -0.838 0.000 1.194 19 K HN 0.517 nan 8.250 nan 0.000 0.458 20 T N -1.984 112.422 114.554 -0.246 0.000 3.067 20 T HA 0.103 4.453 4.350 -0.000 0.000 0.257 20 T C 0.193 174.964 174.700 0.119 0.000 1.105 20 T CA 0.232 62.325 62.100 -0.012 0.000 1.104 20 T CB -0.518 68.390 68.868 0.068 0.000 0.925 20 T HN 0.520 nan 8.240 nan 0.000 0.498 21 F N -0.461 119.354 119.950 -0.224 0.000 2.678 21 F HA 0.718 5.245 4.527 -0.000 0.000 0.308 21 F C -2.283 173.326 175.800 -0.318 0.000 1.118 21 F CA -2.518 55.424 58.000 -0.097 0.000 0.959 21 F CB 0.836 39.825 39.000 -0.018 0.000 1.305 21 F HN -0.136 nan 8.300 nan 0.000 0.443 22 Y N 0.426 120.923 120.300 0.329 0.000 2.536 22 Y HA 0.554 5.104 4.550 -0.000 0.000 0.347 22 Y C -0.231 175.778 175.900 0.183 0.000 1.000 22 Y CA -1.232 56.981 58.100 0.188 0.000 1.051 22 Y CB 1.460 40.070 38.460 0.250 0.000 1.259 22 Y HN 0.497 nan 8.280 nan 0.000 0.468 23 E N 2.471 122.837 120.200 0.277 0.000 2.301 23 E HA 0.288 4.638 4.350 -0.000 0.000 0.275 23 E C -2.600 174.056 176.600 0.093 0.000 1.030 23 E CA -2.345 54.157 56.400 0.170 0.000 0.852 23 E CB 0.689 30.470 29.700 0.134 0.000 1.060 23 E HN 0.271 nan 8.360 nan 0.000 0.401 24 P HA 0.000 nan 4.420 nan 0.000 0.262 24 P C 0.728 178.037 177.300 0.014 0.000 1.182 24 P CA 1.112 64.200 63.100 -0.021 0.000 0.761 24 P CB 0.461 32.145 31.700 -0.026 0.000 0.795 25 G N 1.874 110.680 108.800 0.010 0.000 2.284 25 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 25 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 25 G C 0.157 175.101 174.900 0.074 0.000 1.009 25 G CA -0.398 44.726 45.100 0.039 0.000 0.625 25 G HN 0.532 nan 8.290 nan 0.000 0.501 26 E N 1.075 121.341 120.200 0.109 0.000 2.408 26 E HA 0.455 4.805 4.350 -0.000 0.000 0.259 26 E C 0.122 176.833 176.600 0.184 0.000 1.110 26 E CA 0.200 56.699 56.400 0.165 0.000 0.929 26 E CB 0.802 30.663 29.700 0.269 0.000 0.971 26 E HN 0.494 nan 8.360 nan 0.000 0.438 27 E N 2.659 122.962 120.200 0.173 0.000 2.238 27 E HA 0.438 4.788 4.350 -0.000 0.000 0.267 27 E C -0.995 175.673 176.600 0.115 0.000 0.887 27 E CA -0.607 55.894 56.400 0.168 0.000 0.769 27 E CB 1.045 30.816 29.700 0.118 0.000 1.187 27 E HN 0.496 nan 8.360 nan 0.000 0.416 28 I N -0.507 120.105 120.570 0.070 0.000 3.067 28 I HA 0.679 4.849 4.170 -0.000 0.000 0.312 28 I C -0.971 175.164 176.117 0.030 0.000 1.073 28 I CA -0.808 60.455 61.300 -0.062 0.000 1.016 28 I CB 2.564 40.330 38.000 -0.390 0.000 1.227 28 I HN 0.333 nan 8.210 nan 0.000 0.456 29 T N 1.799 116.345 114.554 -0.015 0.000 3.011 29 T HA 0.442 4.792 4.350 -0.000 0.000 0.303 29 T C -1.112 173.600 174.700 0.019 0.000 0.997 29 T CA -0.313 61.826 62.100 0.064 0.000 1.007 29 T CB 0.719 69.608 68.868 0.034 0.000 1.017 29 T HN 0.387 nan 8.240 nan 0.000 0.443 30 Y N 1.624 121.938 120.300 0.023 0.000 2.301 30 Y HA 0.588 5.137 4.550 -0.000 0.000 0.325 30 Y C 0.849 176.751 175.900 0.003 0.000 1.203 30 Y CA -0.168 57.932 58.100 0.001 0.000 1.255 30 Y CB 1.399 39.879 38.460 0.033 0.000 1.232 30 Y HN 0.604 nan 8.280 nan 0.000 0.501 31 S N 0.921 116.691 115.700 0.116 0.000 2.546 31 S HA 0.371 4.841 4.470 -0.000 0.000 0.272 31 S C -1.236 173.400 174.600 0.061 0.000 1.140 31 S CA -0.963 57.280 58.200 0.070 0.000 0.920 31 S CB 0.761 63.975 63.200 0.024 0.000 1.083 31 S HN 0.658 nan 8.310 nan 0.000 0.476 32 c N 3.290 121.928 118.600 0.063 0.000 2.644 32 c HA 0.284 4.854 4.570 -0.000 0.000 0.417 32 c C 1.150 175.258 174.090 0.030 0.000 1.304 32 c CA -0.740 55.623 56.329 0.056 0.000 2.035 32 c CB -0.635 41.934 42.510 0.099 0.000 2.673 32 c HN 0.746 nan 8.230 nan 0.000 0.602 33 K N 3.618 124.008 120.400 -0.017 0.000 2.397 33 K HA 0.112 4.432 4.320 -0.000 0.000 0.265 33 K C -2.054 174.584 176.600 0.062 0.000 0.982 33 K CA -0.417 55.870 56.287 0.001 0.000 0.931 33 K CB -0.024 32.453 32.500 -0.038 0.000 0.943 33 K HN 0.517 nan 8.250 nan 0.000 0.501 34 P HA -0.080 nan 4.420 nan 0.000 0.265 34 P C 0.449 177.559 177.300 -0.316 0.000 1.193 34 P CA 0.566 63.616 63.100 -0.083 0.000 0.765 34 P CB 0.610 32.280 31.700 -0.051 0.000 0.823 35 G N 1.228 109.699 108.800 -0.548 0.000 2.179 35 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 35 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 35 G C -0.565 173.722 174.900 -1.023 0.000 0.990 35 G CA -0.335 43.936 45.100 -1.381 0.000 0.646 35 G HN 0.499 nan 8.290 nan 0.000 0.517 36 Y N -0.744 119.306 120.300 -0.417 0.000 2.570 36 Y HA 0.713 5.263 4.550 -0.000 0.000 0.345 36 Y C 0.488 176.312 175.900 -0.127 0.000 1.014 36 Y CA -0.606 57.357 58.100 -0.227 0.000 1.063 36 Y CB 2.271 40.637 38.460 -0.155 0.000 1.272 36 Y HN 0.614 nan 8.280 nan 0.000 0.477 37 V N -1.409 118.558 119.914 0.089 0.000 3.141 37 V HA 0.941 5.061 4.120 -0.000 0.000 0.312 37 V C -0.726 175.418 176.094 0.083 0.000 1.157 37 V CA -1.117 61.214 62.300 0.051 0.000 1.041 37 V CB 1.654 33.480 31.823 0.005 0.000 1.071 37 V HN 0.801 nan 8.190 nan 0.000 0.441 38 S N 0.633 116.366 115.700 0.056 0.000 2.521 38 S HA 0.682 5.152 4.470 -0.000 0.000 0.295 38 S C -0.400 174.221 174.600 0.035 0.000 1.098 38 S CA -0.792 57.441 58.200 0.056 0.000 0.999 38 S CB 1.801 65.032 63.200 0.051 0.000 1.034 38 S HN 0.977 nan 8.310 nan 0.000 0.483 39 R N 1.952 122.473 120.500 0.036 0.000 3.247 39 R HA 0.520 4.860 4.340 -0.000 0.000 0.212 39 R C 0.967 177.275 176.300 0.013 0.000 1.604 39 R CA 0.951 57.065 56.100 0.023 0.000 1.279 39 R CB -0.883 29.432 30.300 0.025 0.000 1.277 39 R HN 1.038 nan 8.270 nan 0.000 0.669 40 G N -0.356 108.449 108.800 0.008 0.000 4.099 40 G HA2 0.231 4.191 3.960 -0.000 0.000 0.114 40 G HA3 0.231 4.191 3.960 -0.000 0.000 0.114 40 G C 0.366 175.262 174.900 -0.006 0.000 1.603 40 G CA 0.028 45.126 45.100 -0.002 0.000 1.010 40 G HN 0.762 nan 8.290 nan 0.000 0.324 41 G N -0.177 108.623 108.800 0.000 0.000 2.325 41 G HA2 0.398 4.358 3.960 -0.000 0.000 0.214 41 G HA3 0.398 4.358 3.960 -0.000 0.000 0.214 41 G C 0.225 175.125 174.900 -0.000 0.000 1.087 41 G CA 0.559 45.657 45.100 -0.002 0.000 0.811 41 G HN 2.015 nan 8.290 nan 0.000 0.486 42 M N -0.288 119.323 119.600 0.018 0.000 4.010 42 M HA -0.136 4.344 4.480 -0.000 0.000 0.157 42 M C -0.427 175.883 176.300 0.017 0.000 1.526 42 M CA 0.655 55.978 55.300 0.038 0.000 1.085 42 M CB -0.305 32.311 32.600 0.028 0.000 1.343 42 M HN 0.541 nan 8.290 nan 0.000 0.235 43 R N 4.232 124.756 120.500 0.041 0.000 2.357 43 R HA 0.539 4.879 4.340 -0.000 0.000 0.296 43 R C -0.542 175.752 176.300 -0.010 0.000 1.052 43 R CA -0.358 55.701 56.100 -0.068 0.000 0.988 43 R CB 1.131 31.380 30.300 -0.084 0.000 1.025 43 R HN 0.472 nan 8.270 nan 0.000 0.469 44 K N 2.358 122.613 120.400 -0.242 0.000 2.259 44 K HA 0.505 4.825 4.320 -0.000 0.000 0.249 44 K C -1.090 175.318 176.600 -0.320 0.000 0.942 44 K CA -0.537 55.705 56.287 -0.076 0.000 0.816 44 K CB 1.457 33.931 32.500 -0.044 0.000 1.155 44 K HN 0.241 nan 8.250 nan 0.000 0.428 45 F N 1.108 121.103 119.950 0.076 0.000 2.613 45 F HA 0.500 5.027 4.527 -0.000 0.000 0.310 45 F C -0.369 175.594 175.800 0.271 0.000 1.085 45 F CA -0.869 57.233 58.000 0.169 0.000 0.945 45 F CB 1.296 40.433 39.000 0.229 0.000 1.298 45 F HN 0.180 nan 8.300 nan 0.000 0.455 46 I N 1.915 122.748 120.570 0.439 0.000 2.389 46 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 46 I C -0.440 175.762 176.117 0.142 0.000 0.999 46 I CA -0.873 60.595 61.300 0.280 0.000 1.129 46 I CB 1.551 39.633 38.000 0.136 0.000 1.288 46 I HN 0.693 nan 8.210 nan 0.000 0.444 47 c N 9.530 128.074 118.600 -0.094 0.000 2.531 47 c HA 0.109 4.679 4.570 -0.000 0.000 0.401 47 c C -1.873 172.045 174.090 -0.287 0.000 1.473 47 c CA -0.934 55.032 56.329 -0.605 0.000 1.472 47 c CB -0.872 41.330 42.510 -0.514 0.000 2.429 47 c HN 0.455 nan 8.230 nan 0.000 0.620 48 P HA 0.020 nan 4.420 nan 0.000 0.271 48 P C 0.731 177.953 177.300 -0.131 0.000 1.233 48 P CA -0.192 62.825 63.100 -0.137 0.000 0.789 48 P CB 0.401 32.032 31.700 -0.115 0.000 0.951 49 L N 1.824 123.002 121.223 -0.075 0.000 2.291 49 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 49 L C 2.017 178.848 176.870 -0.064 0.000 1.120 49 L CA 2.182 56.987 54.840 -0.058 0.000 0.799 49 L CB -1.687 40.352 42.059 -0.034 0.000 0.925 49 L HN 0.447 nan 8.230 nan 0.000 0.446 50 T N -3.867 110.645 114.554 -0.071 0.000 2.951 50 T HA 0.095 4.445 4.350 -0.000 0.000 0.268 50 T C 1.554 176.202 174.700 -0.087 0.000 1.073 50 T CA 0.734 62.795 62.100 -0.065 0.000 1.134 50 T CB -0.428 68.408 68.868 -0.054 0.000 0.884 50 T HN 0.577 nan 8.240 nan 0.000 0.479 51 G N 1.013 109.729 108.800 -0.140 0.000 2.132 51 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.234 51 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.234 51 G C -0.155 174.621 174.900 -0.206 0.000 0.989 51 G CA 0.104 45.099 45.100 -0.175 0.000 0.676 51 G HN 0.674 nan 8.290 nan 0.000 0.522 52 L N -0.299 120.805 121.223 -0.199 0.000 2.316 52 L HA 0.502 4.842 4.340 -0.000 0.000 0.280 52 L C 0.388 177.184 176.870 -0.124 0.000 1.006 52 L CA -1.174 53.590 54.840 -0.127 0.000 0.836 52 L CB 0.792 42.826 42.059 -0.042 0.000 1.221 52 L HN 0.182 nan 8.230 nan 0.000 0.418 53 W N 4.061 125.346 121.300 -0.025 0.000 2.257 53 W HA 0.169 4.829 4.660 -0.000 0.000 0.337 53 W C -1.575 174.898 176.519 -0.077 0.000 1.321 53 W CA -0.833 56.465 57.345 -0.079 0.000 1.267 53 W CB -0.147 29.221 29.460 -0.154 0.000 1.187 53 W HN 0.263 nan 8.180 nan 0.000 0.565 54 P HA 0.024 nan 4.420 nan 0.000 0.272 54 P C -0.167 177.187 177.300 0.091 0.000 1.254 54 P CA -0.519 62.690 63.100 0.181 0.000 0.795 54 P CB 0.510 32.412 31.700 0.337 0.000 1.022 55 I N 1.413 122.041 120.570 0.097 0.000 2.588 55 I HA 0.038 4.208 4.170 -0.000 0.000 0.283 55 I C 0.103 176.257 176.117 0.061 0.000 1.119 55 I CA 0.006 61.331 61.300 0.042 0.000 1.419 55 I CB 0.187 38.212 38.000 0.043 0.000 1.394 55 I HN 0.202 nan 8.210 nan 0.000 0.562 56 N N 5.072 123.738 118.700 -0.058 0.000 2.437 56 N HA 0.162 4.902 4.740 -0.000 0.000 0.259 56 N C 0.410 175.896 175.510 -0.039 0.000 0.983 56 N CA -0.267 52.737 53.050 -0.076 0.000 0.937 56 N CB 1.422 39.674 38.487 -0.392 0.000 1.122 56 N HN 0.670 nan 8.380 nan 0.000 0.499 57 T N 0.479 115.049 114.554 0.027 0.000 3.144 57 T HA 0.086 4.436 4.350 -0.000 0.000 0.249 57 T C 0.908 175.598 174.700 -0.017 0.000 1.089 57 T CA -0.309 61.791 62.100 0.000 0.000 0.989 57 T CB -0.074 68.802 68.868 0.012 0.000 0.992 57 T HN 0.241 nan 8.240 nan 0.000 0.540 58 L N 2.446 123.641 121.223 -0.047 0.000 2.410 58 L HA 0.374 4.714 4.340 -0.000 0.000 0.273 58 L C -0.450 176.404 176.870 -0.028 0.000 1.144 58 L CA 0.234 55.048 54.840 -0.044 0.000 0.863 58 L CB 0.051 42.055 42.059 -0.090 0.000 1.140 58 L HN 0.132 nan 8.230 nan 0.000 0.463 59 K N 5.161 125.569 120.400 0.013 0.000 2.507 59 K HA 0.499 4.819 4.320 -0.000 0.000 0.252 59 K C -1.363 175.289 176.600 0.088 0.000 0.943 59 K CA -0.578 55.733 56.287 0.041 0.000 0.808 59 K CB 1.329 33.853 32.500 0.040 0.000 1.142 59 K HN 0.493 nan 8.250 nan 0.000 0.426 60 c N 2.053 120.737 118.600 0.140 0.000 2.355 60 c HA 0.703 5.273 4.570 -0.000 0.000 0.332 60 c C 0.309 174.618 174.090 0.364 0.000 1.255 60 c CA -0.562 55.897 56.329 0.216 0.000 1.792 60 c CB 0.694 43.320 42.510 0.194 0.000 2.300 60 c HN 0.892 nan 8.230 nan 0.000 0.515 61 T N 0.484 115.234 114.554 0.326 0.000 2.903 61 T HA 0.571 4.921 4.350 -0.000 0.000 0.299 61 T C -3.264 171.511 174.700 0.124 0.000 1.093 61 T CA -1.980 60.299 62.100 0.299 0.000 1.002 61 T CB 1.492 70.453 68.868 0.156 0.000 1.127 61 T HN 0.261 nan 8.240 nan 0.000 0.488 62 P HA 0.220 nan 4.420 nan 0.000 0.265 62 P C -0.027 177.117 177.300 -0.260 0.000 1.193 62 P CA -0.288 62.496 63.100 -0.526 0.000 0.765 62 P CB 0.368 31.832 31.700 -0.393 0.000 0.823 63 R N 1.408 121.733 120.500 -0.292 0.000 2.738 63 R HA 0.290 4.630 4.340 -0.000 0.000 0.268 63 R C -0.212 176.005 176.300 -0.138 0.000 1.062 63 R CA -0.334 55.661 56.100 -0.174 0.000 1.158 63 R CB 0.275 30.462 30.300 -0.188 0.000 1.046 63 R HN 0.317 nan 8.270 nan 0.000 0.493 64 V N -0.586 119.265 119.914 -0.105 0.000 2.376 64 V HA 0.319 4.439 4.120 -0.000 0.000 0.287 64 V C 0.264 176.279 176.094 -0.133 0.000 1.015 64 V CA -1.314 60.937 62.300 -0.083 0.000 0.834 64 V CB 0.931 32.752 31.823 -0.003 0.000 1.001 64 V HN 0.777 nan 8.190 nan 0.000 0.428 65 c N 5.704 124.124 118.600 -0.299 0.000 2.758 65 c HA 0.310 4.880 4.570 -0.000 0.000 0.371 65 c C -1.624 172.365 174.090 -0.168 0.000 1.342 65 c CA 0.051 56.064 56.329 -0.527 0.000 2.257 65 c CB -0.214 41.374 42.510 -1.537 0.000 2.621 65 c HN 0.766 nan 8.230 nan 0.000 0.730 66 P HA 0.057 nan 4.420 nan 0.000 0.269 66 P C -0.318 177.114 177.300 0.221 0.000 1.209 66 P CA -0.154 63.029 63.100 0.138 0.000 0.776 66 P CB 0.195 31.975 31.700 0.133 0.000 0.876 67 F N 2.916 122.873 119.950 0.012 0.000 2.604 67 F HA 0.144 4.671 4.527 -0.000 0.000 0.393 67 F C 0.545 176.015 175.800 -0.551 0.000 1.043 67 F CA 0.356 58.235 58.000 -0.202 0.000 1.227 67 F CB 0.085 39.068 39.000 -0.028 0.000 1.016 67 F HN 0.381 nan 8.300 nan 0.000 0.556 68 A N 5.038 126.449 122.820 -2.348 0.000 2.663 68 A HA 0.446 4.766 4.320 -0.000 0.000 0.273 68 A C 1.276 177.890 177.584 -1.616 0.000 0.932 68 A CA 0.163 51.158 52.037 -1.736 0.000 1.055 68 A CB -0.618 17.532 19.000 -1.418 0.000 1.206 68 A HN 0.994 nan 8.150 nan 0.000 0.485 69 G N 0.113 107.681 108.800 -2.053 0.000 2.464 69 G HA2 0.201 4.161 3.960 -0.000 0.000 0.217 69 G HA3 0.201 4.161 3.960 -0.000 0.000 0.217 69 G C 0.583 175.414 174.900 -0.115 0.000 1.138 69 G CA 0.537 45.276 45.100 -0.602 0.000 0.793 69 G HN 0.491 nan 8.290 nan 0.000 0.539 70 I N 0.720 121.142 120.570 -0.246 0.000 2.377 70 I HA 0.422 4.592 4.170 -0.000 0.000 0.293 70 I C -0.875 175.177 176.117 -0.109 0.000 0.987 70 I CA -0.488 60.791 61.300 -0.035 0.000 1.185 70 I CB 2.203 40.252 38.000 0.081 0.000 1.341 70 I HN -0.117 nan 8.210 nan 0.000 0.455 71 L N 6.573 127.753 121.223 -0.072 0.000 2.442 71 L HA 0.354 4.694 4.340 -0.000 0.000 0.261 71 L C -0.154 176.630 176.870 -0.144 0.000 1.000 71 L CA -0.501 54.270 54.840 -0.116 0.000 0.882 71 L CB 0.874 42.900 42.059 -0.055 0.000 1.207 71 L HN 0.655 nan 8.230 nan 0.000 0.443 72 E N 4.977 125.079 120.200 -0.163 0.000 2.905 72 E HA -0.131 4.219 4.350 -0.000 0.000 0.240 72 E C 0.030 176.430 176.600 -0.334 0.000 0.990 72 E CA 0.315 56.597 56.400 -0.196 0.000 0.954 72 E CB -0.015 29.581 29.700 -0.174 0.000 0.908 72 E HN 0.549 nan 8.360 nan 0.000 0.532 73 N N 1.280 119.772 118.700 -0.346 0.000 2.869 73 N HA -0.131 4.609 4.740 -0.000 0.000 0.249 73 N C -0.235 175.031 175.510 -0.406 0.000 1.104 73 N CA 1.224 53.941 53.050 -0.554 0.000 0.760 73 N CB -1.064 36.606 38.487 -1.362 0.000 1.108 73 N HN 0.691 nan 8.380 nan 0.000 0.555 74 G N -1.566 107.103 108.800 -0.218 0.000 2.721 74 G HA2 0.816 4.775 3.960 -0.000 0.000 0.296 74 G HA3 0.816 4.775 3.960 -0.000 0.000 0.296 74 G C -1.621 173.248 174.900 -0.051 0.000 1.383 74 G CA 0.102 45.129 45.100 -0.122 0.000 0.788 74 G HN 0.389 nan 8.290 nan 0.000 0.500 75 A N -0.854 121.956 122.820 -0.017 0.000 2.340 75 A HA 0.769 5.089 4.320 -0.000 0.000 0.331 75 A C -0.885 176.708 177.584 0.016 0.000 1.140 75 A CA -0.626 51.407 52.037 -0.005 0.000 0.801 75 A CB 1.867 20.853 19.000 -0.023 0.000 1.234 75 A HN 1.331 nan 8.150 nan 0.000 0.469 76 V N 2.557 122.484 119.914 0.022 0.000 2.357 76 V HA 0.352 4.472 4.120 -0.000 0.000 0.281 76 V C 0.255 176.338 176.094 -0.019 0.000 1.015 76 V CA -0.484 61.833 62.300 0.028 0.000 0.827 76 V CB 0.920 32.848 31.823 0.175 0.000 1.018 76 V HN 0.921 nan 8.190 nan 0.000 0.432 77 R N 4.522 124.933 120.500 -0.148 0.000 2.288 77 R HA 0.460 4.800 4.340 -0.000 0.000 0.330 77 R C -0.839 175.401 176.300 -0.100 0.000 1.069 77 R CA -0.017 55.972 56.100 -0.185 0.000 0.941 77 R CB 0.290 30.489 30.300 -0.169 0.000 0.998 77 R HN 0.778 nan 8.270 nan 0.000 0.452 78 Y N -0.178 120.065 120.300 -0.095 0.000 2.705 78 Y HA 0.502 5.052 4.550 -0.000 0.000 0.332 78 Y C -0.380 175.444 175.900 -0.127 0.000 1.221 78 Y CA -1.022 57.025 58.100 -0.089 0.000 1.059 78 Y CB 1.239 39.709 38.460 0.016 0.000 1.298 78 Y HN 0.233 nan 8.280 nan 0.000 0.459 79 T N -0.099 114.556 114.554 0.168 0.000 3.393 79 T HA 0.283 4.633 4.350 -0.000 0.000 0.231 79 T C -0.484 174.194 174.700 -0.037 0.000 0.983 79 T CA 1.075 63.200 62.100 0.042 0.000 1.272 79 T CB 0.304 69.174 68.868 0.002 0.000 1.214 79 T HN 0.893 nan 8.240 nan 0.000 0.368 80 T N 0.980 115.451 114.554 -0.138 0.000 3.293 80 T HA 0.486 4.836 4.350 -0.000 0.000 0.320 80 T C -0.546 174.057 174.700 -0.162 0.000 0.995 80 T CA -0.658 61.283 62.100 -0.265 0.000 1.041 80 T CB 0.087 68.895 68.868 -0.100 0.000 1.058 80 T HN 0.205 nan 8.240 nan 0.000 0.453 81 F N 2.815 122.831 119.950 0.110 0.000 2.521 81 F HA 0.179 4.706 4.527 -0.000 0.000 0.384 81 F C 1.304 177.101 175.800 -0.006 0.000 1.148 81 F CA -0.515 57.603 58.000 0.197 0.000 1.364 81 F CB -0.494 38.670 39.000 0.272 0.000 1.748 81 F HN 0.637 nan 8.300 nan 0.000 0.660 82 E N -0.394 119.842 120.200 0.061 0.000 2.343 82 E HA 0.251 4.601 4.350 -0.000 0.000 0.270 82 E C -1.122 175.421 176.600 -0.094 0.000 0.895 82 E CA -1.292 55.078 56.400 -0.050 0.000 0.767 82 E CB 1.234 30.904 29.700 -0.049 0.000 1.248 82 E HN 0.237 nan 8.360 nan 0.000 0.440 83 Y N 3.339 123.473 120.300 -0.277 0.000 2.811 83 Y HA 0.056 4.606 4.550 -0.000 0.000 0.334 83 Y C -1.816 173.905 175.900 -0.298 0.000 1.247 83 Y CA -0.699 57.221 58.100 -0.300 0.000 1.526 83 Y CB 0.880 39.102 38.460 -0.397 0.000 1.284 83 Y HN 0.417 nan 8.280 nan 0.000 0.586 84 P HA 0.145 nan 4.420 nan 0.000 0.298 84 P C -1.157 175.912 177.300 -0.386 0.000 1.802 84 P CA -0.292 62.192 63.100 -1.027 0.000 1.331 84 P CB 0.132 30.874 31.700 -1.596 0.000 1.699 85 N N 0.546 119.134 118.700 -0.188 0.000 2.344 85 N HA 0.111 4.851 4.740 -0.000 0.000 0.236 85 N C 0.338 175.896 175.510 0.079 0.000 1.279 85 N CA 0.887 53.918 53.050 -0.032 0.000 0.882 85 N CB 0.071 38.580 38.487 0.036 0.000 1.110 85 N HN 0.003 nan 8.380 nan 0.000 0.436 86 T N 1.037 115.635 114.554 0.074 0.000 2.856 86 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 86 T C 0.116 174.839 174.700 0.039 0.000 1.008 86 T CA -0.622 61.527 62.100 0.083 0.000 0.997 86 T CB 0.574 69.449 68.868 0.012 0.000 0.992 86 T HN 0.421 nan 8.240 nan 0.000 0.454 87 I N 0.301 120.834 120.570 -0.062 0.000 2.545 87 I HA 0.830 5.000 4.170 -0.000 0.000 0.292 87 I C -0.155 175.554 176.117 -0.680 0.000 1.040 87 I CA -0.854 60.276 61.300 -0.282 0.000 1.068 87 I CB 2.263 40.069 38.000 -0.322 0.000 1.251 87 I HN 0.620 nan 8.210 nan 0.000 0.424 88 S N 4.445 119.730 115.700 -0.692 0.000 2.621 88 S HA 0.822 5.292 4.470 -0.000 0.000 0.302 88 S C -0.868 173.119 174.600 -1.022 0.000 1.093 88 S CA -0.562 57.173 58.200 -0.774 0.000 1.017 88 S CB 1.545 64.561 63.200 -0.306 0.000 1.077 88 S HN 0.572 nan 8.310 nan 0.000 0.517 89 F N 0.200 120.099 119.950 -0.085 0.000 2.611 89 F HA 0.857 5.384 4.527 -0.000 0.000 0.324 89 F C 0.412 176.167 175.800 -0.075 0.000 1.061 89 F CA -0.595 57.347 58.000 -0.096 0.000 0.954 89 F CB 2.165 41.083 39.000 -0.136 0.000 1.301 89 F HN 0.953 nan 8.300 nan 0.000 0.482 90 S N -0.859 114.909 115.700 0.113 0.000 2.587 90 S HA 0.777 5.247 4.470 -0.000 0.000 0.269 90 S C -1.706 172.899 174.600 0.009 0.000 1.154 90 S CA -0.997 57.229 58.200 0.043 0.000 0.824 90 S CB 1.166 64.373 63.200 0.012 0.000 1.118 90 S HN 0.793 nan 8.310 nan 0.000 0.462 91 C N 1.599 120.898 119.300 -0.002 0.000 2.667 91 C HA 0.700 5.160 4.460 -0.000 0.000 0.323 91 C C 0.272 175.278 174.990 0.027 0.000 1.214 91 C CA -1.017 57.986 59.018 -0.026 0.000 1.721 91 C CB 1.123 28.852 27.740 -0.019 0.000 2.275 91 C HN 0.938 nan 8.230 nan 0.000 0.491 92 N N 1.189 119.916 118.700 0.045 0.000 2.371 92 N HA 0.196 4.936 4.740 -0.000 0.000 0.243 92 N C 0.146 175.766 175.510 0.182 0.000 1.287 92 N CA 0.178 53.296 53.050 0.112 0.000 0.911 92 N CB 0.245 38.813 38.487 0.135 0.000 1.142 92 N HN 0.819 nan 8.380 nan 0.000 0.451 93 T N -1.882 112.742 114.554 0.116 0.000 2.937 93 T HA 0.339 4.689 4.350 -0.000 0.000 0.316 93 T C 1.398 176.119 174.700 0.035 0.000 1.079 93 T CA 0.215 62.346 62.100 0.052 0.000 1.131 93 T CB 0.621 69.547 68.868 0.097 0.000 1.000 93 T HN 0.756 nan 8.240 nan 0.000 0.549 94 G N 1.091 109.788 108.800 -0.172 0.000 2.284 94 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.230 94 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.230 94 G C -0.066 174.577 174.900 -0.428 0.000 1.021 94 G CA -0.327 44.613 45.100 -0.267 0.000 0.619 94 G HN 0.684 nan 8.290 nan 0.000 0.510 95 F N 0.719 120.612 119.950 -0.095 0.000 2.483 95 F HA 0.752 5.279 4.527 -0.000 0.000 0.329 95 F C 0.431 176.208 175.800 -0.039 0.000 1.064 95 F CA -0.988 56.973 58.000 -0.065 0.000 0.986 95 F CB 1.285 40.221 39.000 -0.106 0.000 1.218 95 F HN 0.315 nan 8.300 nan 0.000 0.484 96 Y N 0.176 120.527 120.300 0.085 0.000 2.562 96 Y HA 0.739 5.289 4.550 -0.000 0.000 0.343 96 Y C -1.313 174.596 175.900 0.016 0.000 1.025 96 Y CA -1.915 56.184 58.100 -0.003 0.000 1.082 96 Y CB 0.983 39.416 38.460 -0.044 0.000 1.264 96 Y HN 0.444 nan 8.280 nan 0.000 0.478 97 L N 3.840 125.084 121.223 0.035 0.000 2.295 97 L HA 0.331 4.671 4.340 -0.000 0.000 0.288 97 L C -0.442 176.392 176.870 -0.060 0.000 1.079 97 L CA -0.163 54.629 54.840 -0.080 0.000 0.830 97 L CB -0.394 41.662 42.059 -0.005 0.000 1.200 97 L HN 0.803 nan 8.230 nan 0.000 0.438 98 N N 4.309 122.861 118.700 -0.246 0.000 2.807 98 N HA 0.571 5.311 4.740 -0.000 0.000 0.259 98 N C -0.205 175.242 175.510 -0.105 0.000 1.149 98 N CA 0.699 53.681 53.050 -0.112 0.000 1.042 98 N CB 0.002 38.364 38.487 -0.209 0.000 1.367 98 N HN 0.836 nan 8.380 nan 0.000 0.516 99 G N 0.136 108.901 108.800 -0.059 0.000 2.361 99 G HA2 0.411 4.371 3.960 -0.000 0.000 0.305 99 G HA3 0.411 4.371 3.960 -0.000 0.000 0.305 99 G C -1.223 173.641 174.900 -0.060 0.000 1.367 99 G CA -0.456 44.590 45.100 -0.089 0.000 0.951 99 G HN 0.530 nan 8.290 nan 0.000 0.615 100 A N -0.138 122.652 122.820 -0.051 0.000 2.520 100 A HA 0.449 4.769 4.320 -0.000 0.000 0.235 100 A C 1.409 179.045 177.584 0.088 0.000 1.065 100 A CA 1.133 53.181 52.037 0.019 0.000 0.764 100 A CB 0.135 19.158 19.000 0.039 0.000 1.002 100 A HN 1.327 nan 8.150 nan 0.000 0.502 101 D N -0.023 120.458 120.400 0.135 0.000 2.349 101 D HA 0.050 4.690 4.640 -0.000 0.000 0.224 101 D C 0.459 176.925 176.300 0.277 0.000 1.029 101 D CA 0.897 55.021 54.000 0.206 0.000 0.879 101 D CB -0.262 40.596 40.800 0.097 0.000 0.906 101 D HN 0.610 nan 8.370 nan 0.000 0.528 102 S N -1.588 114.276 115.700 0.274 0.000 2.588 102 S HA 0.759 5.229 4.470 -0.000 0.000 0.269 102 S C -1.534 173.230 174.600 0.273 0.000 1.157 102 S CA -0.487 57.794 58.200 0.135 0.000 0.824 102 S CB 1.913 65.108 63.200 -0.007 0.000 1.126 102 S HN 0.524 nan 8.310 nan 0.000 0.464 103 A N 1.156 124.088 122.820 0.186 0.000 2.589 103 A HA 0.791 5.111 4.320 -0.000 0.000 0.296 103 A C -1.319 176.436 177.584 0.286 0.000 1.062 103 A CA -0.947 51.236 52.037 0.244 0.000 0.686 103 A CB 1.425 20.600 19.000 0.292 0.000 1.282 103 A HN 0.807 nan 8.150 nan 0.000 0.404 104 K N 0.092 120.690 120.400 0.329 0.000 2.166 104 K HA 0.540 4.860 4.320 -0.000 0.000 0.245 104 K C -0.787 176.009 176.600 0.327 0.000 0.967 104 K CA -0.561 55.904 56.287 0.297 0.000 0.863 104 K CB 2.113 34.673 32.500 0.101 0.000 1.107 104 K HN 0.624 nan 8.250 nan 0.000 0.436 105 c N 3.492 122.135 118.600 0.071 0.000 2.227 105 c HA 0.188 4.758 4.570 -0.000 0.000 0.333 105 c C 0.782 174.782 174.090 -0.149 0.000 1.145 105 c CA -0.382 55.740 56.329 -0.345 0.000 1.643 105 c CB -1.643 40.595 42.510 -0.453 0.000 2.185 105 c HN 0.824 nan 8.230 nan 0.000 0.497 106 T N 2.004 116.512 114.554 -0.077 0.000 2.802 106 T HA 0.115 4.465 4.350 -0.000 0.000 0.305 106 T C 1.176 175.993 174.700 0.195 0.000 1.053 106 T CA 0.150 62.281 62.100 0.052 0.000 1.058 106 T CB 0.628 69.510 68.868 0.022 0.000 0.988 106 T HN 0.804 nan 8.240 nan 0.000 0.539 107 E N 0.211 120.578 120.200 0.277 0.000 2.401 107 E HA -0.160 4.189 4.350 -0.000 0.000 0.199 107 E C 1.414 177.960 176.600 -0.091 0.000 1.023 107 E CA 1.019 57.432 56.400 0.023 0.000 0.859 107 E CB -0.216 29.455 29.700 -0.048 0.000 0.780 107 E HN 0.846 nan 8.360 nan 0.000 0.523 108 E N 0.455 120.634 120.200 -0.036 0.000 2.385 108 E HA 0.049 4.399 4.350 -0.000 0.000 0.194 108 E C 0.905 177.448 176.600 -0.094 0.000 1.013 108 E CA 0.356 56.719 56.400 -0.063 0.000 0.866 108 E CB 0.356 30.033 29.700 -0.039 0.000 0.832 108 E HN 0.479 nan 8.360 nan 0.000 0.500 109 G N 2.332 111.061 108.800 -0.118 0.000 2.164 109 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.212 109 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.212 109 G C -0.123 174.629 174.900 -0.248 0.000 1.031 109 G CA 0.429 45.419 45.100 -0.183 0.000 0.730 109 G HN 0.264 nan 8.290 nan 0.000 0.501 110 K N -1.272 118.979 120.400 -0.248 0.000 2.480 110 K HA 0.661 4.981 4.320 -0.000 0.000 0.258 110 K C -0.721 175.723 176.600 -0.260 0.000 0.990 110 K CA -1.559 54.579 56.287 -0.248 0.000 0.857 110 K CB 1.555 34.001 32.500 -0.090 0.000 1.384 110 K HN 0.061 nan 8.250 nan 0.000 0.446 111 W N 0.918 122.211 121.300 -0.011 0.000 2.315 111 W HA 0.359 5.019 4.660 0.000 0.000 0.316 111 W C 0.217 176.736 176.519 -0.001 0.000 1.211 111 W CA -0.233 57.110 57.345 -0.004 0.000 1.201 111 W CB 1.726 31.174 29.460 -0.021 0.000 1.184 111 W HN 0.442 nan 8.180 nan 0.000 0.544 112 S N 4.059 119.942 115.700 0.304 0.000 2.672 112 S HA 0.509 4.979 4.470 -0.000 0.000 0.291 112 S C -2.397 172.302 174.600 0.165 0.000 1.145 112 S CA -1.555 56.748 58.200 0.172 0.000 1.013 112 S CB 0.982 64.246 63.200 0.106 0.000 1.017 112 S HN 0.082 nan 8.310 nan 0.000 0.487 113 P HA 0.189 nan 4.420 nan 0.000 0.275 113 P C -0.704 176.638 177.300 0.070 0.000 1.270 113 P CA -0.475 62.668 63.100 0.071 0.000 0.791 113 P CB 0.342 32.063 31.700 0.036 0.000 1.089 114 E N 0.085 120.299 120.200 0.023 0.000 2.384 114 E HA 0.065 4.415 4.350 -0.000 0.000 0.266 114 E C -0.089 176.437 176.600 -0.123 0.000 1.012 114 E CA -0.259 56.138 56.400 -0.005 0.000 0.901 114 E CB 0.040 29.727 29.700 -0.022 0.000 0.967 114 E HN 0.293 nan 8.360 nan 0.000 0.435 115 L N 5.000 126.101 121.223 -0.204 0.000 2.615 115 L HA -0.023 4.317 4.340 -0.000 0.000 0.284 115 L C -1.296 175.275 176.870 -0.499 0.000 1.237 115 L CA -0.872 53.668 54.840 -0.500 0.000 0.905 115 L CB -0.522 41.220 42.059 -0.528 0.000 1.149 115 L HN 0.405 nan 8.230 nan 0.000 0.499 116 P HA 0.334 nan 4.420 nan 0.000 0.297 116 P C -0.875 176.163 177.300 -0.436 0.000 1.303 116 P CA -0.363 62.439 63.100 -0.497 0.000 0.753 116 P CB 1.446 32.838 31.700 -0.514 0.000 1.281 117 V N -1.130 118.586 119.914 -0.329 0.000 2.932 117 V HA 0.178 4.298 4.120 -0.000 0.000 0.307 117 V C -0.272 175.636 176.094 -0.309 0.000 1.147 117 V CA -0.538 61.585 62.300 -0.295 0.000 0.951 117 V CB 2.149 33.831 31.823 -0.235 0.000 1.031 117 V HN 0.709 nan 8.190 nan 0.000 0.426 118 C N 3.509 122.618 119.300 -0.319 0.000 2.452 118 C HA 0.884 5.344 4.460 -0.000 0.000 0.379 118 C C 0.657 175.457 174.990 -0.317 0.000 1.275 118 C CA -0.291 58.517 59.018 -0.349 0.000 2.056 118 C CB 0.184 27.669 27.740 -0.426 0.000 2.506 118 C HN 1.026 nan 8.230 nan 0.000 0.560 119 A N 4.790 127.390 122.820 -0.366 0.000 2.454 119 A HA 0.891 5.211 4.320 -0.000 0.000 0.302 119 A C -2.839 174.853 177.584 0.181 0.000 1.079 119 A CA -1.421 50.503 52.037 -0.190 0.000 0.731 119 A CB 1.244 19.914 19.000 -0.550 0.000 1.299 119 A HN 0.658 nan 8.150 nan 0.000 0.413 120 P HA 0.186 nan 4.420 nan 0.000 0.271 120 P C -0.439 176.935 177.300 0.124 0.000 1.233 120 P CA 0.449 63.513 63.100 -0.061 0.000 0.764 120 P CB 0.307 31.956 31.700 -0.086 0.000 0.825 121 I N 5.522 126.117 120.570 0.042 0.000 2.618 121 I HA 0.137 4.307 4.170 -0.000 0.000 0.284 121 I C 1.036 177.127 176.117 -0.045 0.000 1.146 121 I CA 0.125 61.437 61.300 0.020 0.000 1.425 121 I CB -0.011 37.918 38.000 -0.118 0.000 1.383 121 I HN 0.342 nan 8.210 nan 0.000 0.562 122 I N 3.282 123.808 120.570 -0.073 0.000 2.913 122 I HA 0.537 4.707 4.170 -0.000 0.000 0.302 122 I C -1.144 174.895 176.117 -0.129 0.000 1.246 122 I CA -0.620 60.630 61.300 -0.082 0.000 1.010 122 I CB 2.125 40.109 38.000 -0.027 0.000 1.259 122 I HN 0.392 nan 8.210 nan 0.000 0.434 123 C N 4.336 123.530 119.300 -0.177 0.000 2.493 123 C HA 0.702 5.162 4.460 -0.000 0.000 0.326 123 C C -2.176 172.822 174.990 0.013 0.000 1.200 123 C CA -0.974 57.907 59.018 -0.229 0.000 1.739 123 C CB 1.935 29.216 27.740 -0.766 0.000 2.300 123 C HN 0.625 nan 8.230 nan 0.000 0.500 124 P HA 0.274 nan 4.420 nan 0.000 0.277 124 P C -2.710 174.823 177.300 0.388 0.000 1.271 124 P CA -1.202 62.020 63.100 0.202 0.000 0.795 124 P CB -0.264 31.523 31.700 0.143 0.000 1.101 125 P HA 0.110 nan 4.420 nan 0.000 0.267 125 P C -2.211 175.126 177.300 0.062 0.000 1.200 125 P CA -0.865 62.364 63.100 0.215 0.000 0.772 125 P CB -0.969 30.802 31.700 0.119 0.000 0.855 126 P HA 0.093 nan 4.420 nan 0.000 0.278 126 P C -0.259 176.863 177.300 -0.296 0.000 1.258 126 P CA -0.235 62.573 63.100 -0.488 0.000 0.811 126 P CB 0.658 31.602 31.700 -1.259 0.000 1.063 127 S N 0.926 116.515 115.700 -0.185 0.000 2.646 127 S HA 0.484 4.954 4.470 -0.000 0.000 0.276 127 S C 0.377 174.881 174.600 -0.161 0.000 1.222 127 S CA -0.802 57.312 58.200 -0.143 0.000 1.014 127 S CB 0.329 63.455 63.200 -0.122 0.000 0.991 127 S HN 0.243 nan 8.310 nan 0.000 0.533 128 I N 2.947 123.415 120.570 -0.170 0.000 2.306 128 I HA 0.345 4.515 4.170 -0.000 0.000 0.288 128 I C -1.948 173.957 176.117 -0.353 0.000 1.036 128 I CA -2.876 58.282 61.300 -0.237 0.000 1.221 128 I CB -0.206 37.741 38.000 -0.089 0.000 1.385 128 I HN 0.512 nan 8.210 nan 0.000 0.472 129 P HA 0.040 nan 4.420 nan 0.000 0.267 129 P C -0.078 177.019 177.300 -0.339 0.000 1.201 129 P CA -0.049 62.798 63.100 -0.421 0.000 0.775 129 P CB 0.201 31.612 31.700 -0.481 0.000 0.854 130 T N 1.972 116.315 114.554 -0.353 0.000 2.946 130 T HA 0.039 4.389 4.350 -0.000 0.000 0.311 130 T C 0.607 175.064 174.700 -0.406 0.000 1.063 130 T CA 0.245 62.051 62.100 -0.490 0.000 1.139 130 T CB -0.755 67.674 68.868 -0.732 0.000 0.994 130 T HN 0.458 nan 8.240 nan 0.000 0.547 131 F N -1.258 118.544 119.950 -0.246 0.000 3.074 131 F HA -0.200 4.327 4.527 -0.000 0.000 0.289 131 F C 0.754 176.406 175.800 -0.248 0.000 0.863 131 F CA 0.036 57.829 58.000 -0.346 0.000 1.121 131 F CB -1.917 36.691 39.000 -0.652 0.000 1.169 131 F HN 0.875 nan 8.300 nan 0.000 0.570 132 A N -0.099 122.702 122.820 -0.031 0.000 2.564 132 A HA 0.975 5.295 4.320 -0.000 0.000 0.288 132 A C -0.047 177.549 177.584 0.020 0.000 1.164 132 A CA 0.030 52.059 52.037 -0.014 0.000 0.712 132 A CB 2.107 21.051 19.000 -0.093 0.000 1.303 132 A HN 0.515 nan 8.150 nan 0.000 0.418 133 T N -0.992 113.621 114.554 0.098 0.000 3.193 133 T HA 0.543 4.893 4.350 -0.000 0.000 0.332 133 T C -0.693 174.122 174.700 0.193 0.000 1.208 133 T CA -0.487 61.683 62.100 0.117 0.000 1.080 133 T CB 0.356 69.264 68.868 0.066 0.000 1.180 133 T HN 1.634 nan 8.240 nan 0.000 0.469 134 L N 1.008 122.337 121.223 0.177 0.000 2.307 134 L HA 0.921 5.260 4.340 -0.000 0.000 0.282 134 L C 0.565 177.409 176.870 -0.043 0.000 1.051 134 L CA -0.935 53.891 54.840 -0.024 0.000 0.804 134 L CB 1.382 43.221 42.059 -0.366 0.000 1.197 134 L HN 0.682 nan 8.230 nan 0.000 0.431 135 R N 2.559 123.020 120.500 -0.065 0.000 2.565 135 R HA 0.375 4.715 4.340 -0.000 0.000 0.347 135 R C -1.077 175.199 176.300 -0.040 0.000 1.010 135 R CA -0.012 56.071 56.100 -0.028 0.000 1.126 135 R CB 0.165 30.460 30.300 -0.008 0.000 1.331 135 R HN 0.622 nan 8.270 nan 0.000 0.552 136 V N 1.745 121.611 119.914 -0.082 0.000 2.380 136 V HA 0.434 4.554 4.120 -0.000 0.000 0.268 136 V C -1.490 174.593 176.094 -0.018 0.000 1.008 136 V CA -0.975 61.287 62.300 -0.063 0.000 0.823 136 V CB 0.621 32.392 31.823 -0.087 0.000 1.053 136 V HN 0.173 nan 8.190 nan 0.000 0.446 137 Y N 2.456 122.679 120.300 -0.128 0.000 2.465 137 Y HA 0.626 5.176 4.550 -0.000 0.000 0.323 137 Y C -1.158 174.713 175.900 -0.049 0.000 1.191 137 Y CA -0.993 57.042 58.100 -0.109 0.000 1.082 137 Y CB 1.724 40.080 38.460 -0.173 0.000 1.334 137 Y HN 0.500 nan 8.280 nan 0.000 0.449 138 K N 7.154 127.023 120.400 -0.886 0.000 2.587 138 K HA 0.424 4.744 4.320 -0.000 0.000 0.256 138 K C -3.185 173.013 176.600 -0.670 0.000 0.974 138 K CA -1.681 54.219 56.287 -0.644 0.000 0.855 138 K CB 1.903 34.241 32.500 -0.270 0.000 1.292 138 K HN 0.391 nan 8.250 nan 0.000 0.444 139 P HA -0.040 nan 4.420 nan 0.000 0.260 139 P C 0.250 177.466 177.300 -0.140 0.000 1.185 139 P CA 0.202 63.154 63.100 -0.247 0.000 0.763 139 P CB 0.860 32.514 31.700 -0.076 0.000 0.776 140 S N 2.670 118.316 115.700 -0.090 0.000 2.478 140 S HA 0.257 4.727 4.470 -0.000 0.000 0.222 140 S C 0.793 175.373 174.600 -0.034 0.000 1.008 140 S CA 0.243 58.407 58.200 -0.060 0.000 0.928 140 S CB 0.141 63.311 63.200 -0.050 0.000 0.781 140 S HN 0.471 nan 8.310 nan 0.000 0.518 141 A N 0.537 123.348 122.820 -0.016 0.000 2.569 141 A HA 0.722 5.042 4.320 -0.000 0.000 0.282 141 A C 0.812 178.404 177.584 0.014 0.000 1.165 141 A CA -0.257 51.778 52.037 -0.003 0.000 0.747 141 A CB 0.237 19.234 19.000 -0.005 0.000 1.215 141 A HN 1.363 nan 8.150 nan 0.000 0.431 142 G N 2.389 111.196 108.800 0.012 0.000 2.596 142 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.295 142 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.295 142 G C 0.799 175.719 174.900 0.033 0.000 1.240 142 G CA 0.478 45.592 45.100 0.023 0.000 0.985 142 G HN 0.757 nan 8.290 nan 0.000 0.555 143 N N 1.971 120.702 118.700 0.052 0.000 2.515 143 N HA 0.007 4.747 4.740 -0.000 0.000 0.185 143 N C 0.960 176.547 175.510 0.128 0.000 1.109 143 N CA 0.777 53.875 53.050 0.080 0.000 0.903 143 N CB -0.165 38.367 38.487 0.076 0.000 0.969 143 N HN 0.577 nan 8.380 nan 0.000 0.450 144 N N -0.860 117.904 118.700 0.108 0.000 2.604 144 N HA 0.301 5.041 4.740 -0.000 0.000 0.297 144 N C -0.705 174.887 175.510 0.136 0.000 1.266 144 N CA -0.543 52.595 53.050 0.148 0.000 0.961 144 N CB 1.094 39.638 38.487 0.095 0.000 1.166 144 N HN -0.212 nan 8.380 nan 0.000 0.601 145 S N 0.166 115.961 115.700 0.159 0.000 2.578 145 S HA 0.487 4.957 4.470 -0.000 0.000 0.301 145 S C -0.482 174.102 174.600 -0.027 0.000 1.091 145 S CA -0.704 57.561 58.200 0.108 0.000 1.032 145 S CB 1.043 64.419 63.200 0.294 0.000 1.064 145 S HN 0.251 nan 8.310 nan 0.000 0.508 146 L N 1.458 122.654 121.223 -0.045 0.000 2.400 146 L HA 0.484 4.824 4.340 -0.000 0.000 0.264 146 L C -0.114 176.711 176.870 -0.074 0.000 1.061 146 L CA -0.920 53.882 54.840 -0.064 0.000 0.799 146 L CB 0.340 42.363 42.059 -0.060 0.000 1.240 146 L HN 0.666 nan 8.230 nan 0.000 0.461 147 Y N 1.194 121.380 120.300 -0.190 0.000 2.788 147 Y HA -0.133 4.417 4.550 -0.000 0.000 0.341 147 Y C 1.086 176.899 175.900 -0.145 0.000 1.258 147 Y CA 0.066 58.053 58.100 -0.188 0.000 1.503 147 Y CB 0.155 38.515 38.460 -0.167 0.000 1.325 147 Y HN 0.491 nan 8.280 nan 0.000 0.614 148 R N 1.010 121.017 120.500 -0.821 0.000 4.000 148 R HA -0.276 4.064 4.340 -0.000 0.000 0.348 148 R C -0.623 175.520 176.300 -0.261 0.000 1.204 148 R CA 1.194 56.905 56.100 -0.648 0.000 0.987 148 R CB -1.562 28.296 30.300 -0.736 0.000 1.446 148 R HN 0.688 nan 8.270 nan 0.000 0.555 149 D N 0.147 120.446 120.400 -0.169 0.000 2.371 149 D HA 0.239 4.879 4.640 -0.000 0.000 0.242 149 D C 0.871 177.260 176.300 0.148 0.000 1.218 149 D CA 0.705 54.702 54.000 -0.005 0.000 0.945 149 D CB 0.712 41.544 40.800 0.053 0.000 1.137 149 D HN 0.221 nan 8.370 nan 0.000 0.464 150 T N -2.914 111.768 114.554 0.213 0.000 2.883 150 T HA 0.840 5.190 4.350 -0.000 0.000 0.296 150 T C -1.069 173.726 174.700 0.158 0.000 1.117 150 T CA -1.042 61.197 62.100 0.233 0.000 1.006 150 T CB 1.797 70.711 68.868 0.077 0.000 1.191 150 T HN 0.380 nan 8.240 nan 0.000 0.508 151 A N 0.940 123.739 122.820 -0.035 0.000 2.455 151 A HA 0.746 5.066 4.320 -0.000 0.000 0.300 151 A C -1.185 176.144 177.584 -0.425 0.000 1.040 151 A CA -0.807 51.053 52.037 -0.295 0.000 0.697 151 A CB 1.748 20.354 19.000 -0.658 0.000 1.265 151 A HN 1.000 nan 8.150 nan 0.000 0.407 152 V N 2.101 121.754 119.914 -0.435 0.000 2.487 152 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 152 V C -0.864 174.973 176.094 -0.429 0.000 1.028 152 V CA -0.343 61.748 62.300 -0.347 0.000 0.860 152 V CB 0.998 32.738 31.823 -0.139 0.000 0.991 152 V HN 0.732 nan 8.190 nan 0.000 0.427 153 F N 2.634 122.552 119.950 -0.053 0.000 2.432 153 F HA 0.642 5.169 4.527 -0.000 0.000 0.329 153 F C 0.560 176.346 175.800 -0.024 0.000 1.076 153 F CA -0.505 57.464 58.000 -0.052 0.000 1.018 153 F CB 1.582 40.540 39.000 -0.069 0.000 1.201 153 F HN 0.630 nan 8.300 nan 0.000 0.489 154 E N 1.238 121.555 120.200 0.195 0.000 2.260 154 E HA 0.454 4.804 4.350 -0.000 0.000 0.266 154 E C -1.150 175.517 176.600 0.111 0.000 0.887 154 E CA -0.843 55.628 56.400 0.118 0.000 0.777 154 E CB 1.029 30.776 29.700 0.078 0.000 1.205 154 E HN 0.549 nan 8.360 nan 0.000 0.414 155 C N 2.163 121.519 119.300 0.093 0.000 2.877 155 C HA 0.121 4.581 4.460 -0.000 0.000 0.302 155 C C 0.526 175.569 174.990 0.088 0.000 1.416 155 C CA -0.407 58.659 59.018 0.079 0.000 2.113 155 C CB -0.375 27.414 27.740 0.082 0.000 2.271 155 C HN 0.699 nan 8.230 nan 0.000 0.729 156 L N 1.595 122.873 121.223 0.091 0.000 2.360 156 L HA 0.461 4.801 4.340 -0.000 0.000 0.271 156 L C -2.136 174.836 176.870 0.170 0.000 1.057 156 L CA -2.004 52.901 54.840 0.109 0.000 0.803 156 L CB 0.094 42.190 42.059 0.062 0.000 1.207 156 L HN 0.388 nan 8.230 nan 0.000 0.445 157 P HA -0.049 nan 4.420 nan 0.000 0.264 157 P C -0.527 176.732 177.300 -0.069 0.000 1.173 157 P CA 0.613 63.730 63.100 0.028 0.000 0.761 157 P CB 0.144 31.836 31.700 -0.013 0.000 0.794 158 Q N -1.484 118.254 119.800 -0.103 0.000 2.452 158 Q HA -0.243 4.097 4.340 -0.000 0.000 0.248 158 Q C -0.229 175.533 176.000 -0.396 0.000 0.874 158 Q CA 1.017 56.652 55.803 -0.281 0.000 1.208 158 Q CB -1.568 26.709 28.738 -0.768 0.000 1.569 158 Q HN 0.654 nan 8.270 nan 0.000 0.579 159 H N -1.199 117.842 119.070 -0.049 0.000 2.589 159 H HA 0.665 5.221 4.556 -0.000 0.000 0.351 159 H C -0.354 174.882 175.328 -0.154 0.000 1.074 159 H CA 0.001 55.993 56.048 -0.093 0.000 1.203 159 H CB 1.687 31.381 29.762 -0.113 0.000 1.558 159 H HN 0.241 nan 8.280 nan 0.000 0.522 160 A N 3.572 126.280 122.820 -0.187 0.000 2.303 160 A HA 0.464 4.784 4.320 -0.000 0.000 0.317 160 A C 0.158 177.654 177.584 -0.148 0.000 1.149 160 A CA -0.657 50.992 52.037 -0.647 0.000 0.822 160 A CB 0.888 19.275 19.000 -1.023 0.000 1.131 160 A HN 0.753 nan 8.150 nan 0.000 0.493 161 M N 1.735 121.158 119.600 -0.295 0.000 2.277 161 M HA 0.652 5.132 4.480 -0.000 0.000 0.350 161 M C -1.918 174.223 176.300 -0.264 0.000 1.180 161 M CA -0.151 55.110 55.300 -0.066 0.000 1.103 161 M CB 0.466 33.041 32.600 -0.042 0.000 1.577 161 M HN 0.553 nan 8.290 nan 0.000 0.459 162 F N 3.058 122.964 119.950 -0.072 0.000 2.499 162 F HA 0.734 5.261 4.527 -0.000 0.000 0.333 162 F C 0.425 176.205 175.800 -0.033 0.000 1.138 162 F CA -0.526 57.442 58.000 -0.053 0.000 0.945 162 F CB 1.612 40.578 39.000 -0.056 0.000 1.181 162 F HN 0.809 nan 8.300 nan 0.000 0.435 163 G N 2.577 111.429 108.800 0.086 0.000 2.674 163 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 163 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 163 G C -0.904 174.026 174.900 0.050 0.000 1.195 163 G CA -1.307 43.833 45.100 0.068 0.000 0.776 163 G HN 0.740 nan 8.290 nan 0.000 0.654 164 N N 0.601 119.332 118.700 0.050 0.000 2.232 164 N HA -0.058 4.682 4.740 -0.000 0.000 0.251 164 N C 1.454 177.012 175.510 0.080 0.000 1.242 164 N CA 0.966 54.047 53.050 0.053 0.000 0.837 164 N CB 0.461 38.981 38.487 0.054 0.000 1.079 164 N HN 0.711 nan 8.380 nan 0.000 0.461 165 D N 0.850 121.294 120.400 0.072 0.000 2.355 165 D HA -0.029 4.611 4.640 -0.000 0.000 0.218 165 D C -0.094 176.263 176.300 0.095 0.000 1.004 165 D CA 0.427 54.490 54.000 0.105 0.000 0.880 165 D CB 0.043 40.883 40.800 0.068 0.000 0.911 165 D HN 0.181 nan 8.370 nan 0.000 0.528 166 T N 1.215 115.810 114.554 0.067 0.000 2.807 166 T HA 0.559 4.909 4.350 -0.000 0.000 0.279 166 T C 0.000 174.744 174.700 0.074 0.000 0.993 166 T CA -0.776 61.342 62.100 0.031 0.000 0.970 166 T CB 1.595 70.472 68.868 0.015 0.000 0.950 166 T HN 0.137 nan 8.240 nan 0.000 0.441 167 I N 0.796 121.403 120.570 0.062 0.000 2.646 167 I HA 0.832 5.002 4.170 -0.000 0.000 0.299 167 I C -0.122 176.170 176.117 0.293 0.000 1.036 167 I CA -0.911 60.492 61.300 0.172 0.000 1.074 167 I CB 2.361 40.463 38.000 0.169 0.000 1.258 167 I HN 0.534 nan 8.210 nan 0.000 0.430 168 T N 1.127 115.895 114.554 0.357 0.000 2.912 168 T HA 0.335 4.685 4.350 -0.000 0.000 0.288 168 T C -0.398 174.419 174.700 0.195 0.000 1.030 168 T CA -0.736 61.536 62.100 0.287 0.000 1.020 168 T CB 1.513 70.411 68.868 0.050 0.000 1.056 168 T HN 0.844 nan 8.240 nan 0.000 0.480 169 C N 4.799 123.935 119.300 -0.272 0.000 2.383 169 C HA 0.544 5.004 4.460 -0.000 0.000 0.350 169 C C 1.313 176.091 174.990 -0.352 0.000 1.173 169 C CA -0.181 58.361 59.018 -0.793 0.000 1.645 169 C CB -2.133 25.037 27.740 -0.950 0.000 2.221 169 C HN 1.070 nan 8.230 nan 0.000 0.528 170 T N 2.346 116.771 114.554 -0.215 0.000 2.766 170 T HA 0.093 4.443 4.350 -0.000 0.000 0.295 170 T C 1.254 175.966 174.700 0.020 0.000 1.024 170 T CA 0.404 62.480 62.100 -0.039 0.000 1.018 170 T CB 0.880 69.743 68.868 -0.009 0.000 1.002 170 T HN 0.668 nan 8.240 nan 0.000 0.532 171 T N -0.490 114.065 114.554 0.002 0.000 3.025 171 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 171 T C 1.028 175.542 174.700 -0.311 0.000 1.126 171 T CA 0.838 62.795 62.100 -0.240 0.000 1.105 171 T CB -0.715 67.921 68.868 -0.385 0.000 0.884 171 T HN 0.671 nan 8.240 nan 0.000 0.522 172 H N -0.285 118.748 119.070 -0.062 0.000 2.538 172 H HA 0.336 4.892 4.556 -0.000 0.000 0.286 172 H C 1.936 177.190 175.328 -0.123 0.000 1.035 172 H CA 0.261 56.254 56.048 -0.092 0.000 1.169 172 H CB -0.346 29.385 29.762 -0.050 0.000 1.417 172 H HN 0.505 nan 8.280 nan 0.000 0.567 173 G N 1.822 110.571 108.800 -0.087 0.000 2.196 173 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.268 173 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.268 173 G C 0.470 175.288 174.900 -0.136 0.000 0.975 173 G CA 0.708 45.727 45.100 -0.134 0.000 0.648 173 G HN 0.583 nan 8.290 nan 0.000 0.538 174 N N -0.549 118.103 118.700 -0.079 0.000 2.471 174 N HA 0.658 5.398 4.740 -0.000 0.000 0.288 174 N C -0.303 175.164 175.510 -0.073 0.000 1.220 174 N CA -1.309 51.727 53.050 -0.023 0.000 0.893 174 N CB 0.751 39.283 38.487 0.075 0.000 1.256 174 N HN 0.232 nan 8.380 nan 0.000 0.534 175 W N -0.333 121.000 121.300 0.054 0.000 2.260 175 W HA 0.433 5.093 4.660 -0.000 0.000 0.366 175 W C 0.790 177.344 176.519 0.058 0.000 1.315 175 W CA -0.456 56.922 57.345 0.056 0.000 1.458 175 W CB 0.323 29.819 29.460 0.060 0.000 1.255 175 W HN 0.501 nan 8.180 nan 0.000 0.671 176 T N 0.138 114.902 114.554 0.349 0.000 2.868 176 T HA 0.207 4.557 4.350 -0.000 0.000 0.292 176 T C 0.055 174.865 174.700 0.184 0.000 1.028 176 T CA -1.146 61.080 62.100 0.211 0.000 1.059 176 T CB 0.433 69.402 68.868 0.169 0.000 0.991 176 T HN 0.225 nan 8.240 nan 0.000 0.531 177 K N 1.299 121.772 120.400 0.122 0.000 2.579 177 K HA -0.028 4.292 4.320 -0.000 0.000 0.277 177 K C -0.375 176.272 176.600 0.079 0.000 0.985 177 K CA -0.142 56.194 56.287 0.083 0.000 1.088 177 K CB -0.413 32.123 32.500 0.060 0.000 0.836 177 K HN 0.472 nan 8.250 nan 0.000 0.487 178 L N 4.256 125.496 121.223 0.029 0.000 2.379 178 L HA 0.362 4.702 4.340 -0.000 0.000 0.269 178 L C -1.666 175.177 176.870 -0.045 0.000 1.084 178 L CA -1.664 53.161 54.840 -0.026 0.000 0.802 178 L CB 0.581 42.551 42.059 -0.149 0.000 1.175 178 L HN 0.659 nan 8.230 nan 0.000 0.448 179 P HA 0.237 nan 4.420 nan 0.000 0.278 179 P C -1.183 176.075 177.300 -0.070 0.000 1.258 179 P CA -0.600 62.490 63.100 -0.017 0.000 0.811 179 P CB 1.085 32.806 31.700 0.036 0.000 1.063 180 E N -0.159 120.057 120.200 0.027 0.000 2.212 180 E HA 0.361 4.711 4.350 -0.000 0.000 0.270 180 E C -0.840 175.822 176.600 0.103 0.000 0.956 180 E CA -0.542 55.865 56.400 0.012 0.000 0.825 180 E CB 1.641 31.329 29.700 -0.020 0.000 1.167 180 E HN 0.380 nan 8.360 nan 0.000 0.400 181 C N 2.814 122.148 119.300 0.056 0.000 3.003 181 C HA 0.317 4.777 4.460 -0.000 0.000 0.241 181 C C 0.251 175.357 174.990 0.193 0.000 1.224 181 C CA -0.725 58.367 59.018 0.125 0.000 1.560 181 C CB -0.767 27.010 27.740 0.061 0.000 1.768 181 C HN 0.451 nan 8.230 nan 0.000 0.440 182 R N 1.092 121.702 120.500 0.183 0.000 2.528 182 R HA 0.472 4.812 4.340 -0.000 0.000 0.271 182 R C 0.083 176.544 176.300 0.270 0.000 1.056 182 R CA -0.350 55.840 56.100 0.148 0.000 1.117 182 R CB 1.361 31.578 30.300 -0.139 0.000 1.085 182 R HN 0.651 nan 8.270 nan 0.000 0.530 183 E N 1.896 122.211 120.200 0.193 0.000 2.200 183 E HA 0.266 4.616 4.350 -0.000 0.000 0.283 183 E C -1.187 175.387 176.600 -0.045 0.000 1.015 183 E CA -0.584 55.729 56.400 -0.145 0.000 0.819 183 E CB 1.140 30.573 29.700 -0.446 0.000 1.081 183 E HN 0.245 nan 8.360 nan 0.000 0.397 184 V N 4.530 124.438 119.914 -0.010 0.000 2.680 184 V HA 0.452 4.572 4.120 -0.000 0.000 0.309 184 V C -0.452 175.680 176.094 0.064 0.000 1.052 184 V CA -0.884 61.440 62.300 0.038 0.000 0.908 184 V CB 1.896 33.751 31.823 0.054 0.000 1.001 184 V HN 0.683 nan 8.190 nan 0.000 0.431 185 K N 2.068 122.439 120.400 -0.049 0.000 2.385 185 K HA 0.785 5.105 4.320 -0.000 0.000 0.248 185 K C -1.513 174.924 176.600 -0.271 0.000 0.955 185 K CA -0.504 55.646 56.287 -0.228 0.000 0.816 185 K CB 2.240 34.536 32.500 -0.340 0.000 1.250 185 K HN 0.614 nan 8.250 nan 0.000 0.434 186 C N 2.450 121.514 119.300 -0.393 0.000 2.561 186 C HA 0.561 5.021 4.460 -0.000 0.000 0.319 186 C C -2.221 172.647 174.990 -0.203 0.000 1.198 186 C CA -1.498 57.295 59.018 -0.376 0.000 1.665 186 C CB 1.293 28.491 27.740 -0.903 0.000 2.258 186 C HN 0.704 nan 8.230 nan 0.000 0.493 187 P HA 0.202 nan 4.420 nan 0.000 0.272 187 P C -0.854 176.518 177.300 0.120 0.000 1.240 187 P CA -0.007 63.114 63.100 0.036 0.000 0.791 187 P CB 0.438 32.219 31.700 0.135 0.000 0.978 188 F N 0.728 120.678 119.950 -0.000 0.000 2.506 188 F HA 0.213 4.740 4.527 -0.000 0.000 0.351 188 F C -1.407 174.283 175.800 -0.184 0.000 1.136 188 F CA -1.235 56.638 58.000 -0.212 0.000 1.298 188 F CB -0.935 37.887 39.000 -0.297 0.000 1.145 188 F HN 0.182 nan 8.300 nan 0.000 0.593 189 P HA 0.173 nan 4.420 nan 0.000 0.279 189 P C -1.102 176.192 177.300 -0.011 0.000 1.239 189 P CA -0.666 62.252 63.100 -0.303 0.000 0.789 189 P CB 0.951 32.295 31.700 -0.593 0.000 0.933 190 S N 2.477 118.187 115.700 0.018 0.000 2.523 190 S HA 0.296 4.766 4.470 -0.000 0.000 0.275 190 S C 0.239 174.884 174.600 0.075 0.000 1.281 190 S CA -0.883 57.349 58.200 0.053 0.000 1.050 190 S CB 0.695 63.926 63.200 0.051 0.000 0.937 190 S HN 0.412 nan 8.310 nan 0.000 0.492 191 R N 2.905 123.421 120.500 0.028 0.000 2.679 191 R HA 0.234 4.574 4.340 -0.000 0.000 0.268 191 R C -2.300 174.052 176.300 0.087 0.000 1.044 191 R CA -1.105 55.007 56.100 0.019 0.000 1.105 191 R CB 0.104 30.399 30.300 -0.008 0.000 0.989 191 R HN 0.521 nan 8.270 nan 0.000 0.447 192 P HA 0.169 nan 4.420 nan 0.000 0.290 192 P C -1.288 176.040 177.300 0.046 0.000 1.275 192 P CA -0.539 62.621 63.100 0.101 0.000 0.841 192 P CB 1.003 32.793 31.700 0.150 0.000 1.042 193 D N 2.140 122.535 120.400 -0.008 0.000 2.424 193 D HA 0.017 4.657 4.640 -0.000 0.000 0.244 193 D C 1.049 177.272 176.300 -0.128 0.000 1.134 193 D CA 0.581 54.547 54.000 -0.057 0.000 0.881 193 D CB -0.069 40.680 40.800 -0.085 0.000 1.191 193 D HN 0.371 nan 8.370 nan 0.000 0.445 194 N N 0.054 118.681 118.700 -0.122 0.000 2.936 194 N HA -0.147 4.593 4.740 -0.000 0.000 0.236 194 N C 0.469 176.072 175.510 0.155 0.000 0.930 194 N CA 1.479 54.432 53.050 -0.162 0.000 0.966 194 N CB -1.052 36.810 38.487 -1.040 0.000 1.090 194 N HN 0.592 nan 8.380 nan 0.000 0.592 195 G N -0.554 108.289 108.800 0.071 0.000 3.086 195 G HA2 0.798 4.758 3.960 -0.000 0.000 0.282 195 G HA3 0.798 4.758 3.960 -0.000 0.000 0.282 195 G C -0.963 174.038 174.900 0.168 0.000 1.343 195 G CA -0.459 44.641 45.100 -0.000 0.000 0.895 195 G HN 0.221 nan 8.290 nan 0.000 0.557 196 F N -2.512 117.343 119.950 -0.158 0.000 2.685 196 F HA 0.854 5.381 4.527 -0.000 0.000 0.315 196 F C -1.469 174.195 175.800 -0.227 0.000 1.126 196 F CA -1.425 56.481 58.000 -0.157 0.000 0.950 196 F CB 2.141 41.035 39.000 -0.176 0.000 1.360 196 F HN 0.596 nan 8.300 nan 0.000 0.469 197 V N 1.648 121.251 119.914 -0.518 0.000 2.932 197 V HA 0.539 4.659 4.120 -0.000 0.000 0.307 197 V C -1.752 173.869 176.094 -0.789 0.000 1.147 197 V CA -0.509 61.225 62.300 -0.944 0.000 0.951 197 V CB 2.273 33.457 31.823 -1.065 0.000 1.031 197 V HN 0.916 nan 8.190 nan 0.000 0.426 198 N N 3.750 121.978 118.700 -0.786 0.000 2.312 198 N HA 0.784 5.524 4.740 -0.000 0.000 0.296 198 N C -1.831 173.439 175.510 -0.399 0.000 1.193 198 N CA -0.148 52.536 53.050 -0.609 0.000 0.773 198 N CB 2.275 40.518 38.487 -0.406 0.000 1.435 198 N HN 0.788 nan 8.380 nan 0.000 0.484 199 Y N -2.699 117.518 120.300 -0.138 0.000 2.687 199 Y HA 0.462 5.012 4.550 -0.000 0.000 0.338 199 Y C -3.038 172.878 175.900 0.026 0.000 1.189 199 Y CA -2.078 55.996 58.100 -0.044 0.000 1.097 199 Y CB -0.963 37.483 38.460 -0.023 0.000 1.342 199 Y HN 0.320 nan 8.280 nan 0.000 0.461 200 P HA 0.267 nan 4.420 nan 0.000 0.265 200 P C -0.518 176.977 177.300 0.325 0.000 1.167 200 P CA 0.905 64.151 63.100 0.243 0.000 0.760 200 P CB 0.420 32.227 31.700 0.177 0.000 0.783 201 A N 3.553 126.496 122.820 0.205 0.000 3.015 201 A HA 0.373 4.693 4.320 -0.000 0.000 0.293 201 A C 0.369 178.056 177.584 0.171 0.000 1.572 201 A CA -0.128 52.025 52.037 0.194 0.000 1.274 201 A CB -0.743 18.319 19.000 0.105 0.000 1.156 201 A HN 0.558 nan 8.150 nan 0.000 0.562 202 K N 0.583 121.115 120.400 0.219 0.000 2.512 202 K HA 0.648 4.968 4.320 -0.000 0.000 0.263 202 K C -2.663 174.061 176.600 0.207 0.000 0.966 202 K CA -1.694 54.693 56.287 0.167 0.000 0.851 202 K CB 0.854 33.431 32.500 0.129 0.000 1.395 202 K HN -0.025 nan 8.250 nan 0.000 0.440 203 P HA -0.208 nan 4.420 nan 0.000 0.217 203 P C -0.232 177.150 177.300 0.136 0.000 1.162 203 P CA 1.663 64.854 63.100 0.153 0.000 0.901 203 P CB -0.009 31.745 31.700 0.091 0.000 0.793 204 T N -3.492 111.016 114.554 -0.077 0.000 2.896 204 T HA 0.668 5.018 4.350 -0.000 0.000 0.297 204 T C -0.716 173.622 174.700 -0.602 0.000 1.108 204 T CA -0.931 60.914 62.100 -0.425 0.000 1.004 204 T CB 1.460 70.028 68.868 -0.501 0.000 1.159 204 T HN -0.210 nan 8.240 nan 0.000 0.499 205 L N 1.671 122.417 121.223 -0.795 0.000 2.329 205 L HA 0.652 4.992 4.340 -0.000 0.000 0.279 205 L C -1.032 175.429 176.870 -0.682 0.000 1.014 205 L CA -1.047 53.446 54.840 -0.579 0.000 0.814 205 L CB 1.137 42.937 42.059 -0.431 0.000 1.257 205 L HN 0.713 nan 8.230 nan 0.000 0.424 206 Y N 0.130 120.307 120.300 -0.205 0.000 2.730 206 Y HA 0.335 4.885 4.550 -0.000 0.000 0.325 206 Y C -0.071 175.720 175.900 -0.181 0.000 1.132 206 Y CA -0.925 57.062 58.100 -0.188 0.000 1.206 206 Y CB 0.477 38.843 38.460 -0.157 0.000 1.390 206 Y HN 0.310 nan 8.280 nan 0.000 0.555 207 Y N 2.331 122.604 120.300 -0.045 0.000 2.993 207 Y HA -0.131 4.418 4.550 -0.000 0.000 0.340 207 Y C 0.886 176.730 175.900 -0.094 0.000 1.273 207 Y CA 0.340 58.371 58.100 -0.113 0.000 1.545 207 Y CB 0.295 38.711 38.460 -0.073 0.000 1.275 207 Y HN 0.579 nan 8.280 nan 0.000 0.617 208 K N 1.867 121.738 120.400 -0.881 0.000 3.130 208 K HA -0.265 4.055 4.320 -0.000 0.000 0.282 208 K C -1.031 175.414 176.600 -0.259 0.000 1.145 208 K CA 1.269 57.179 56.287 -0.629 0.000 0.831 208 K CB -1.313 30.841 32.500 -0.576 0.000 1.226 208 K HN 0.727 nan 8.250 nan 0.000 0.478 209 D N 1.614 121.892 120.400 -0.202 0.000 2.225 209 D HA 0.159 4.799 4.640 -0.000 0.000 0.248 209 D C 0.435 176.791 176.300 0.093 0.000 1.096 209 D CA -0.151 53.827 54.000 -0.038 0.000 0.863 209 D CB 0.934 41.724 40.800 -0.017 0.000 1.156 209 D HN -0.123 nan 8.370 nan 0.000 0.450 210 K N 0.813 121.294 120.400 0.135 0.000 2.118 210 K HA 0.731 5.051 4.320 -0.000 0.000 0.267 210 K C -0.465 176.281 176.600 0.244 0.000 0.991 210 K CA -0.851 55.552 56.287 0.193 0.000 0.916 210 K CB 1.731 34.290 32.500 0.098 0.000 1.041 210 K HN 0.350 nan 8.250 nan 0.000 0.455 211 A N 1.406 124.364 122.820 0.230 0.000 2.381 211 A HA 0.575 4.895 4.320 -0.000 0.000 0.299 211 A C -0.520 177.079 177.584 0.025 0.000 1.049 211 A CA -0.693 51.381 52.037 0.062 0.000 0.715 211 A CB 0.929 19.848 19.000 -0.136 0.000 1.222 211 A HN 0.701 nan 8.150 nan 0.000 0.428 212 T N -0.378 114.086 114.554 -0.150 0.000 2.918 212 T HA 0.844 5.194 4.350 -0.000 0.000 0.286 212 T C -0.474 173.987 174.700 -0.399 0.000 1.026 212 T CA -0.414 61.621 62.100 -0.108 0.000 1.031 212 T CB 1.008 69.806 68.868 -0.118 0.000 1.046 212 T HN 0.302 nan 8.240 nan 0.000 0.479 213 F N -0.219 119.554 119.950 -0.297 0.000 2.712 213 F HA 0.935 5.462 4.527 -0.000 0.000 0.367 213 F C 0.980 176.543 175.800 -0.395 0.000 1.132 213 F CA -0.502 57.260 58.000 -0.398 0.000 1.066 213 F CB 1.879 40.754 39.000 -0.208 0.000 1.416 213 F HN 1.133 nan 8.300 nan 0.000 0.515 214 G N -1.009 107.805 108.800 0.023 0.000 2.356 214 G HA2 0.502 4.462 3.960 -0.000 0.000 0.294 214 G HA3 0.502 4.462 3.960 -0.000 0.000 0.294 214 G C -2.397 172.758 174.900 0.425 0.000 1.423 214 G CA -0.803 44.533 45.100 0.393 0.000 0.806 214 G HN 0.795 nan 8.290 nan 0.000 0.527 215 C N -0.774 118.674 119.300 0.245 0.000 2.994 215 C HA 0.689 5.149 4.460 -0.000 0.000 0.305 215 C C -0.174 174.772 174.990 -0.074 0.000 1.251 215 C CA -1.066 57.983 59.018 0.052 0.000 1.478 215 C CB 0.971 28.804 27.740 0.156 0.000 1.922 215 C HN 0.900 nan 8.230 nan 0.000 0.472 216 H N 1.034 120.159 119.070 0.092 0.000 2.732 216 H HA 0.080 4.636 4.556 -0.000 0.000 0.351 216 H C 1.023 176.444 175.328 0.154 0.000 1.090 216 H CA 0.568 56.654 56.048 0.065 0.000 1.431 216 H CB 0.610 30.404 29.762 0.054 0.000 1.447 216 H HN 0.606 nan 8.280 nan 0.000 0.582 217 D N 2.967 123.476 120.400 0.181 0.000 3.048 217 D HA -0.286 4.354 4.640 -0.000 0.000 0.192 217 D C 2.266 178.609 176.300 0.071 0.000 1.125 217 D CA 2.120 56.183 54.000 0.105 0.000 0.878 217 D CB -0.695 40.144 40.800 0.065 0.000 0.924 217 D HN 0.884 nan 8.370 nan 0.000 0.496 218 G N -1.014 107.819 108.800 0.055 0.000 2.448 218 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.219 218 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.219 218 G C 0.310 174.935 174.900 -0.458 0.000 1.127 218 G CA 0.800 45.742 45.100 -0.263 0.000 0.766 218 G HN 0.266 nan 8.290 nan 0.000 0.552 219 Y N -0.231 120.103 120.300 0.058 0.000 2.650 219 Y HA 0.635 5.185 4.550 -0.000 0.000 0.331 219 Y C 0.432 176.366 175.900 0.056 0.000 1.082 219 Y CA -1.300 56.830 58.100 0.049 0.000 1.171 219 Y CB 1.693 40.181 38.460 0.046 0.000 1.326 219 Y HN 0.076 nan 8.280 nan 0.000 0.513 220 S N -0.352 115.481 115.700 0.221 0.000 2.651 220 S HA 0.715 5.185 4.470 -0.000 0.000 0.279 220 S C -1.445 173.239 174.600 0.139 0.000 1.148 220 S CA -1.095 57.201 58.200 0.159 0.000 0.837 220 S CB 1.121 64.404 63.200 0.138 0.000 1.138 220 S HN 0.555 nan 8.310 nan 0.000 0.478 221 L N 1.752 123.041 121.223 0.111 0.000 2.371 221 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 221 L C 0.544 177.463 176.870 0.081 0.000 1.124 221 L CA -0.396 54.484 54.840 0.068 0.000 0.816 221 L CB 0.639 42.721 42.059 0.039 0.000 1.129 221 L HN 0.951 nan 8.230 nan 0.000 0.448 222 D N 0.662 121.098 120.400 0.061 0.000 2.402 222 D HA 0.187 4.827 4.640 -0.000 0.000 0.216 222 D C 0.298 176.619 176.300 0.035 0.000 1.128 222 D CA -0.060 54.010 54.000 0.118 0.000 0.833 222 D CB 0.739 41.648 40.800 0.181 0.000 0.971 222 D HN 0.493 nan 8.370 nan 0.000 0.503 223 G N 0.370 109.156 108.800 -0.023 0.000 2.727 223 G HA2 0.551 4.511 3.960 -0.000 0.000 0.289 223 G HA3 0.551 4.511 3.960 -0.000 0.000 0.289 223 G C -2.986 171.876 174.900 -0.064 0.000 1.418 223 G CA -1.342 43.720 45.100 -0.063 0.000 0.818 223 G HN -0.072 nan 8.290 nan 0.000 0.486 224 P HA 0.080 nan 4.420 nan 0.000 0.269 224 P C 0.365 177.644 177.300 -0.034 0.000 1.209 224 P CA 0.075 63.157 63.100 -0.029 0.000 0.776 224 P CB 1.933 33.626 31.700 -0.013 0.000 0.876 225 E N 1.300 121.511 120.200 0.019 0.000 2.204 225 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 225 E C 0.366 177.035 176.600 0.116 0.000 0.989 225 E CA 0.777 57.213 56.400 0.061 0.000 0.824 225 E CB 0.363 30.097 29.700 0.058 0.000 0.756 225 E HN 0.564 nan 8.360 nan 0.000 0.477 226 E N 0.329 120.584 120.200 0.092 0.000 2.256 226 E HA 0.474 4.824 4.350 -0.000 0.000 0.267 226 E C -0.802 175.879 176.600 0.135 0.000 0.892 226 E CA -0.722 55.753 56.400 0.125 0.000 0.775 226 E CB 1.447 31.195 29.700 0.081 0.000 1.207 226 E HN 0.253 nan 8.360 nan 0.000 0.420 227 I N -0.481 120.214 120.570 0.208 0.000 3.095 227 I HA 0.600 4.770 4.170 -0.000 0.000 0.310 227 I C -1.213 175.121 176.117 0.361 0.000 1.196 227 I CA -0.921 60.534 61.300 0.257 0.000 0.985 227 I CB 2.220 40.407 38.000 0.312 0.000 1.250 227 I HN 0.566 nan 8.210 nan 0.000 0.446 228 E N 2.034 122.435 120.200 0.336 0.000 2.416 228 E HA 0.415 4.765 4.350 -0.000 0.000 0.273 228 E C -1.489 175.024 176.600 -0.145 0.000 0.935 228 E CA -1.009 55.498 56.400 0.178 0.000 0.784 228 E CB 1.981 31.662 29.700 -0.032 0.000 1.301 228 E HN 0.760 nan 8.360 nan 0.000 0.454 229 C N 3.267 122.204 119.300 -0.604 0.000 2.610 229 C HA 0.254 4.714 4.460 -0.000 0.000 0.382 229 C C 0.949 175.666 174.990 -0.454 0.000 1.287 229 C CA 0.370 58.832 59.018 -0.927 0.000 1.640 229 C CB -1.699 25.543 27.740 -0.830 0.000 2.335 229 C HN 0.670 nan 8.230 nan 0.000 0.577 230 T N 2.885 117.259 114.554 -0.299 0.000 2.754 230 T HA 0.204 4.554 4.350 -0.000 0.000 0.286 230 T C 1.229 176.033 174.700 0.173 0.000 0.997 230 T CA -0.213 61.864 62.100 -0.039 0.000 0.982 230 T CB 0.680 69.531 68.868 -0.029 0.000 1.027 230 T HN 0.821 nan 8.240 nan 0.000 0.529 231 K N 0.082 120.633 120.400 0.252 0.000 2.362 231 K HA 0.003 4.323 4.320 -0.000 0.000 0.200 231 K C 1.084 177.712 176.600 0.046 0.000 1.046 231 K CA 0.849 57.135 56.287 -0.001 0.000 0.952 231 K CB -0.464 31.796 32.500 -0.401 0.000 0.753 231 K HN 0.403 nan 8.250 nan 0.000 0.466 232 L N 1.098 122.342 121.223 0.034 0.000 2.688 232 L HA 0.294 4.634 4.340 -0.000 0.000 0.234 232 L C 1.197 178.067 176.870 0.001 0.000 1.192 232 L CA 0.768 55.633 54.840 0.043 0.000 0.984 232 L CB 0.119 42.198 42.059 0.033 0.000 1.232 232 L HN 0.525 nan 8.230 nan 0.000 0.465 233 G N -0.343 108.435 108.800 -0.037 0.000 2.189 233 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.267 233 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.267 233 G C 0.465 175.262 174.900 -0.173 0.000 0.975 233 G CA 0.686 45.724 45.100 -0.104 0.000 0.644 233 G HN 0.565 nan 8.290 nan 0.000 0.537 234 N N -0.567 118.043 118.700 -0.150 0.000 2.741 234 N HA 0.676 5.416 4.740 -0.000 0.000 0.310 234 N C -0.393 174.964 175.510 -0.254 0.000 1.295 234 N CA -1.203 51.781 53.050 -0.110 0.000 0.893 234 N CB 0.535 39.042 38.487 0.033 0.000 1.247 234 N HN 0.221 nan 8.380 nan 0.000 0.596 235 W N -0.604 120.701 121.300 0.007 0.000 2.497 235 W HA 0.458 5.118 4.660 -0.000 0.000 0.359 235 W C 1.698 178.220 176.519 0.005 0.000 1.131 235 W CA -0.519 56.831 57.345 0.009 0.000 1.280 235 W CB 0.614 30.091 29.460 0.029 0.000 1.319 235 W HN 0.509 nan 8.180 nan 0.000 0.626 236 S N 1.108 116.961 115.700 0.256 0.000 2.372 236 S HA 0.033 4.503 4.470 -0.000 0.000 0.227 236 S C 0.563 175.231 174.600 0.113 0.000 1.044 236 S CA 1.640 59.922 58.200 0.137 0.000 1.050 236 S CB -0.476 62.803 63.200 0.131 0.000 0.901 236 S HN 0.646 nan 8.310 nan 0.000 0.447 237 A N -0.409 122.489 122.820 0.131 0.000 2.522 237 A HA 0.654 4.974 4.320 -0.000 0.000 0.291 237 A C -1.642 175.925 177.584 -0.028 0.000 1.039 237 A CA -0.721 51.341 52.037 0.042 0.000 0.643 237 A CB 0.634 19.627 19.000 -0.012 0.000 1.310 237 A HN 0.049 nan 8.150 nan 0.000 0.436 238 M N 2.783 122.321 119.600 -0.103 0.000 1.999 238 M HA 0.333 4.813 4.480 -0.000 0.000 0.299 238 M C -2.577 173.530 176.300 -0.322 0.000 0.900 238 M CA -1.966 53.197 55.300 -0.229 0.000 0.904 238 M CB 0.676 33.221 32.600 -0.091 0.000 1.477 238 M HN 0.619 nan 8.290 nan 0.000 0.403 239 P HA 0.355 nan 4.420 nan 0.000 0.274 239 P C -0.690 176.412 177.300 -0.331 0.000 1.231 239 P CA -0.123 62.709 63.100 -0.447 0.000 0.790 239 P CB 1.136 32.496 31.700 -0.567 0.000 0.951 240 S N 0.516 116.122 115.700 -0.156 0.000 2.689 240 S HA 0.442 4.912 4.470 -0.000 0.000 0.306 240 S C -0.527 174.050 174.600 -0.039 0.000 1.104 240 S CA -0.554 57.598 58.200 -0.079 0.000 0.973 240 S CB 1.080 64.242 63.200 -0.064 0.000 1.121 240 S HN 0.510 nan 8.310 nan 0.000 0.523 241 C N 3.131 122.420 119.300 -0.020 0.000 2.239 241 C HA 0.533 4.993 4.460 -0.000 0.000 0.323 241 C C 0.076 175.080 174.990 0.024 0.000 1.205 241 C CA -1.131 57.900 59.018 0.023 0.000 1.584 241 C CB -0.895 26.851 27.740 0.009 0.000 2.201 241 C HN 0.570 nan 8.230 nan 0.000 0.475 242 K N 2.098 122.514 120.400 0.025 0.000 2.130 242 K HA 0.630 4.950 4.320 -0.000 0.000 0.268 242 K C 0.190 176.896 176.600 0.177 0.000 0.983 242 K CA -0.155 56.092 56.287 -0.067 0.000 0.893 242 K CB 1.245 33.333 32.500 -0.686 0.000 1.066 242 K HN 0.730 nan 8.250 nan 0.000 0.450 243 A N 2.093 125.042 122.820 0.217 0.000 2.488 243 A HA 0.231 4.551 4.320 -0.000 0.000 0.249 243 A C 0.242 177.788 177.584 -0.063 0.000 1.083 243 A CA 0.063 52.094 52.037 -0.010 0.000 0.768 243 A CB 0.022 19.023 19.000 0.002 0.000 1.017 243 A HN 0.628 nan 8.150 nan 0.000 0.496 244 S N -0.066 115.537 115.700 -0.161 0.000 2.624 244 S HA 0.371 4.841 4.470 -0.000 0.000 0.263 244 S C -0.017 174.538 174.600 -0.075 0.000 1.287 244 S CA -0.267 57.894 58.200 -0.065 0.000 0.990 244 S CB 0.546 63.704 63.200 -0.071 0.000 0.950 244 S HN 0.807 nan 8.310 nan 0.000 0.561 245 C N 1.827 121.094 119.300 -0.055 0.000 2.382 245 C HA 0.479 4.939 4.460 -0.000 0.000 0.327 245 C C 0.315 175.264 174.990 -0.070 0.000 1.250 245 C CA -1.041 57.938 59.018 -0.065 0.000 1.707 245 C CB 0.641 28.337 27.740 -0.073 0.000 2.272 245 C HN 0.782 nan 8.230 nan 0.000 0.506 246 K N 1.842 122.207 120.400 -0.058 0.000 2.270 246 K HA 0.365 4.685 4.320 -0.000 0.000 0.276 246 K C -0.646 175.928 176.600 -0.044 0.000 1.023 246 K CA -0.435 55.826 56.287 -0.042 0.000 0.955 246 K CB 0.306 32.787 32.500 -0.032 0.000 0.975 246 K HN 0.379 nan 8.250 nan 0.000 0.471 247 L N 4.882 126.090 121.223 -0.024 0.000 2.700 247 L HA -0.067 4.273 4.340 -0.000 0.000 0.276 247 L C -1.549 175.315 176.870 -0.011 0.000 1.200 247 L CA -0.220 54.609 54.840 -0.018 0.000 0.951 247 L CB -0.344 41.731 42.059 0.025 0.000 1.226 247 L HN 0.572 nan 8.230 nan 0.000 0.489 248 P HA -0.119 nan 4.420 nan 0.000 0.216 248 P C 0.072 177.381 177.300 0.015 0.000 1.150 248 P CA 1.102 64.191 63.100 -0.019 0.000 0.843 248 P CB 0.174 31.852 31.700 -0.035 0.000 0.787 249 V N -5.616 114.335 119.914 0.062 0.000 3.141 249 V HA 0.509 4.629 4.120 -0.000 0.000 0.312 249 V C 1.197 177.354 176.094 0.106 0.000 1.157 249 V CA -0.966 61.400 62.300 0.110 0.000 1.041 249 V CB 2.049 33.989 31.823 0.196 0.000 1.071 249 V HN -0.409 nan 8.190 nan 0.000 0.441 250 K N 0.708 121.182 120.400 0.123 0.000 2.001 250 K HA 0.200 4.520 4.320 -0.000 0.000 0.208 250 K C 0.547 177.212 176.600 0.109 0.000 1.048 250 K CA 1.672 58.020 56.287 0.102 0.000 0.932 250 K CB -0.040 32.520 32.500 0.100 0.000 0.715 250 K HN 0.759 nan 8.250 nan 0.000 0.437 251 K N -1.032 119.456 120.400 0.147 0.000 2.525 251 K HA 0.642 4.962 4.320 -0.000 0.000 0.254 251 K C -1.913 174.805 176.600 0.197 0.000 0.934 251 K CA -0.646 55.727 56.287 0.142 0.000 0.802 251 K CB 2.315 34.894 32.500 0.132 0.000 1.295 251 K HN 0.166 nan 8.250 nan 0.000 0.433 252 A N 1.456 124.362 122.820 0.143 0.000 2.580 252 A HA 0.367 4.687 4.320 -0.000 0.000 0.301 252 A C -1.129 176.483 177.584 0.048 0.000 1.054 252 A CA -0.718 51.411 52.037 0.154 0.000 0.751 252 A CB 1.340 20.434 19.000 0.157 0.000 1.275 252 A HN 0.437 nan 8.150 nan 0.000 0.403 253 T N 2.221 116.817 114.554 0.070 0.000 2.780 253 T HA 0.580 4.930 4.350 -0.000 0.000 0.294 253 T C 0.392 175.152 174.700 0.100 0.000 0.949 253 T CA 0.263 62.386 62.100 0.038 0.000 1.074 253 T CB 0.600 69.447 68.868 -0.035 0.000 0.910 253 T HN 1.771 nan 8.240 nan 0.000 0.501 254 V N 0.841 120.790 119.914 0.058 0.000 3.158 254 V HA 0.813 4.933 4.120 -0.000 0.000 0.311 254 V C -0.624 175.550 176.094 0.133 0.000 1.181 254 V CA -1.100 61.199 62.300 -0.001 0.000 1.054 254 V CB 1.856 33.422 31.823 -0.428 0.000 1.085 254 V HN 0.499 nan 8.190 nan 0.000 0.446 255 V N 2.199 122.136 119.914 0.037 0.000 2.370 255 V HA 0.438 4.558 4.120 -0.000 0.000 0.279 255 V C -0.934 175.243 176.094 0.138 0.000 1.029 255 V CA -0.237 62.114 62.300 0.084 0.000 0.870 255 V CB 0.829 32.642 31.823 -0.017 0.000 0.984 255 V HN 0.907 nan 8.190 nan 0.000 0.451 256 Y N 4.219 124.541 120.300 0.037 0.000 2.332 256 Y HA 0.439 4.989 4.550 -0.000 0.000 0.326 256 Y C 0.276 176.200 175.900 0.041 0.000 0.978 256 Y CA -1.293 56.850 58.100 0.071 0.000 1.205 256 Y CB 1.089 39.636 38.460 0.146 0.000 1.131 256 Y HN 0.826 nan 8.280 nan 0.000 0.462 257 Q N 4.771 124.360 119.800 -0.352 0.000 2.459 257 Q HA -0.206 4.134 4.340 -0.000 0.000 0.314 257 Q C 1.118 177.019 176.000 -0.164 0.000 1.432 257 Q CA 1.015 56.601 55.803 -0.362 0.000 0.823 257 Q CB -1.424 26.945 28.738 -0.615 0.000 1.124 257 Q HN 1.392 nan 8.270 nan 0.000 0.392 258 G N -0.645 108.107 108.800 -0.080 0.000 2.238 258 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.270 258 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.270 258 G C 0.055 174.956 174.900 0.002 0.000 0.977 258 G CA 1.219 46.300 45.100 -0.031 0.000 0.639 258 G HN 0.518 nan 8.290 nan 0.000 0.544 259 E N -0.214 119.988 120.200 0.003 0.000 2.221 259 E HA 0.554 4.904 4.350 -0.000 0.000 0.268 259 E C 0.152 176.802 176.600 0.084 0.000 0.933 259 E CA -1.057 55.365 56.400 0.036 0.000 0.809 259 E CB 1.300 31.009 29.700 0.014 0.000 1.190 259 E HN 0.291 nan 8.360 nan 0.000 0.406 260 R N 0.827 121.382 120.500 0.093 0.000 2.438 260 R HA 0.312 4.652 4.340 -0.000 0.000 0.287 260 R C -0.156 176.193 176.300 0.080 0.000 1.077 260 R CA -0.273 55.896 56.100 0.114 0.000 1.034 260 R CB 0.661 31.008 30.300 0.078 0.000 0.993 260 R HN 0.334 nan 8.270 nan 0.000 0.459 261 V N -1.259 118.708 119.914 0.088 0.000 3.147 261 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 261 V C -1.013 175.102 176.094 0.034 0.000 1.209 261 V CA -1.375 60.956 62.300 0.051 0.000 1.023 261 V CB 2.404 34.263 31.823 0.059 0.000 1.059 261 V HN 0.491 nan 8.190 nan 0.000 0.435 262 K N 2.294 122.700 120.400 0.010 0.000 2.273 262 K HA 0.432 4.752 4.320 -0.000 0.000 0.287 262 K C 0.857 177.469 176.600 0.020 0.000 1.089 262 K CA -0.110 56.186 56.287 0.015 0.000 0.909 262 K CB 1.305 33.811 32.500 0.011 0.000 1.123 262 K HN 0.878 nan 8.250 nan 0.000 0.473 263 I N 2.980 123.573 120.570 0.038 0.000 2.185 263 I HA -0.427 3.742 4.170 -0.000 0.000 0.246 263 I C 1.324 177.526 176.117 0.141 0.000 1.088 263 I CA 1.783 63.153 61.300 0.117 0.000 1.347 263 I CB 0.395 38.394 38.000 -0.003 0.000 1.041 263 I HN 0.561 nan 8.210 nan 0.000 0.415 264 Q N 0.273 120.119 119.800 0.076 0.000 2.364 264 Q HA -0.172 4.168 4.340 -0.000 0.000 0.207 264 Q C 1.805 177.826 176.000 0.036 0.000 0.970 264 Q CA 1.325 57.167 55.803 0.066 0.000 0.888 264 Q CB -0.228 28.543 28.738 0.055 0.000 0.951 264 Q HN 0.587 nan 8.270 nan 0.000 0.469 265 E N 0.083 120.286 120.200 0.005 0.000 2.099 265 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 265 E C 1.650 178.181 176.600 -0.115 0.000 0.962 265 E CA 0.351 56.728 56.400 -0.038 0.000 0.826 265 E CB 0.120 29.799 29.700 -0.035 0.000 0.788 265 E HN 0.018 nan 8.360 nan 0.000 0.461 266 K N 0.511 120.787 120.400 -0.206 0.000 2.057 266 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 266 K C 0.355 176.510 176.600 -0.741 0.000 1.049 266 K CA 1.253 57.218 56.287 -0.537 0.000 0.931 266 K CB -0.051 31.956 32.500 -0.821 0.000 0.714 266 K HN 0.004 nan 8.250 nan 0.000 0.440 267 F N 1.456 121.327 119.950 -0.132 0.000 2.942 267 F HA 0.278 4.805 4.527 -0.000 0.000 0.324 267 F C 0.861 176.618 175.800 -0.073 0.000 1.265 267 F CA -0.690 57.237 58.000 -0.121 0.000 1.255 267 F CB 0.261 39.170 39.000 -0.152 0.000 1.048 267 F HN -0.050 nan 8.300 nan 0.000 0.512 268 K N -0.584 119.830 120.400 0.023 0.000 2.113 268 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 268 K C 0.301 176.921 176.600 0.033 0.000 1.047 268 K CA 1.560 57.861 56.287 0.024 0.000 0.928 268 K CB -0.165 32.331 32.500 -0.008 0.000 0.716 268 K HN 0.240 nan 8.250 nan 0.000 0.446 269 N N 1.395 120.115 118.700 0.033 0.000 2.376 269 N HA 0.153 4.893 4.740 -0.000 0.000 0.249 269 N C 0.107 175.642 175.510 0.042 0.000 1.140 269 N CA 0.752 53.819 53.050 0.029 0.000 0.870 269 N CB 0.971 39.468 38.487 0.017 0.000 1.124 269 N HN 0.499 nan 8.380 nan 0.000 0.505 270 G N 0.853 109.692 108.800 0.064 0.000 2.756 270 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.678 270 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.678 270 G C -0.612 174.346 174.900 0.095 0.000 1.349 270 G CA -0.798 44.330 45.100 0.047 0.000 0.847 270 G HN 0.145 nan 8.290 nan 0.000 0.548 271 M N 0.283 119.877 119.600 -0.010 0.000 2.363 271 M HA 0.583 5.063 4.480 -0.000 0.000 0.343 271 M C 0.683 176.980 176.300 -0.006 0.000 1.165 271 M CA -0.587 54.669 55.300 -0.072 0.000 1.046 271 M CB 1.582 33.957 32.600 -0.375 0.000 1.648 271 M HN 0.450 nan 8.290 nan 0.000 0.452 272 L N 0.640 121.895 121.223 0.053 0.000 2.439 272 L HA 0.288 4.628 4.340 -0.000 0.000 0.259 272 L C 0.271 177.189 176.870 0.081 0.000 1.129 272 L CA -0.731 54.157 54.840 0.080 0.000 0.803 272 L CB 0.478 42.604 42.059 0.112 0.000 1.161 272 L HN 0.586 nan 8.230 nan 0.000 0.462 273 H N 0.370 119.453 119.070 0.022 0.000 3.034 273 H HA 0.237 4.793 4.556 -0.000 0.000 0.324 273 H C 0.842 176.188 175.328 0.030 0.000 1.015 273 H CA 0.863 56.923 56.048 0.021 0.000 1.429 273 H CB 0.585 30.371 29.762 0.041 0.000 1.429 273 H HN 0.663 nan 8.280 nan 0.000 0.585 274 G N 3.831 112.340 108.800 -0.486 0.000 2.299 274 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.237 274 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.237 274 G C 0.090 174.923 174.900 -0.112 0.000 1.027 274 G CA 0.089 44.978 45.100 -0.352 0.000 0.619 274 G HN 0.734 nan 8.290 nan 0.000 0.513 275 D N 2.247 122.624 120.400 -0.037 0.000 2.586 275 D HA 0.409 5.049 4.640 -0.000 0.000 0.234 275 D C 0.778 177.082 176.300 0.006 0.000 1.132 275 D CA 0.893 54.927 54.000 0.056 0.000 0.860 275 D CB 0.538 41.331 40.800 -0.011 0.000 1.159 275 D HN 0.527 nan 8.370 nan 0.000 0.490 276 K N 0.871 121.347 120.400 0.128 0.000 2.156 276 K HA 0.778 5.098 4.320 -0.000 0.000 0.250 276 K C -0.746 175.944 176.600 0.149 0.000 0.955 276 K CA -1.011 55.323 56.287 0.079 0.000 0.855 276 K CB 2.258 34.795 32.500 0.062 0.000 1.101 276 K HN 0.107 nan 8.250 nan 0.000 0.434 277 V N 0.521 120.475 119.914 0.067 0.000 3.178 277 V HA 0.305 4.425 4.120 -0.000 0.000 0.302 277 V C -1.391 174.710 176.094 0.012 0.000 1.262 277 V CA -0.879 61.449 62.300 0.048 0.000 1.030 277 V CB 2.671 34.439 31.823 -0.092 0.000 1.074 277 V HN 0.829 nan 8.190 nan 0.000 0.438 278 S N 2.112 117.759 115.700 -0.088 0.000 2.561 278 S HA 0.760 5.230 4.470 -0.000 0.000 0.303 278 S C -1.044 173.376 174.600 -0.300 0.000 1.110 278 S CA -0.344 57.782 58.200 -0.124 0.000 1.034 278 S CB 1.108 64.198 63.200 -0.183 0.000 1.010 278 S HN 0.404 nan 8.310 nan 0.000 0.482 279 F N 1.848 121.644 119.950 -0.256 0.000 2.377 279 F HA 0.592 5.119 4.527 -0.000 0.000 0.328 279 F C 0.024 175.666 175.800 -0.263 0.000 1.094 279 F CA -0.883 56.989 58.000 -0.213 0.000 1.093 279 F CB 0.634 39.488 39.000 -0.244 0.000 1.214 279 F HN 0.435 nan 8.300 nan 0.000 0.518 280 F N 1.047 121.091 119.950 0.156 0.000 2.425 280 F HA 0.628 5.155 4.527 -0.000 0.000 0.331 280 F C -0.144 175.690 175.800 0.056 0.000 1.085 280 F CA -0.776 57.253 58.000 0.049 0.000 1.028 280 F CB 1.537 40.561 39.000 0.041 0.000 1.177 280 F HN 0.532 nan 8.300 nan 0.000 0.487 281 C N 0.574 119.868 119.300 -0.011 0.000 3.146 281 C HA 0.497 4.957 4.460 -0.000 0.000 0.405 281 C C -0.863 174.003 174.990 -0.206 0.000 1.012 281 C CA -1.793 57.146 59.018 -0.132 0.000 1.217 281 C CB 0.357 27.977 27.740 -0.199 0.000 1.599 281 C HN 0.943 nan 8.230 nan 0.000 0.567 282 K N 1.522 121.915 120.400 -0.011 0.000 2.138 282 K HA 0.279 4.599 4.320 -0.000 0.000 0.251 282 K C -0.096 176.641 176.600 0.228 0.000 1.015 282 K CA -0.237 56.111 56.287 0.101 0.000 0.917 282 K CB 0.886 33.424 32.500 0.063 0.000 1.021 282 K HN 0.831 nan 8.250 nan 0.000 0.485 283 N N 1.590 120.441 118.700 0.252 0.000 3.114 283 N HA -0.033 4.707 4.740 -0.000 0.000 0.289 283 N C 0.500 176.068 175.510 0.096 0.000 1.519 283 N CA -0.468 52.707 53.050 0.207 0.000 1.026 283 N CB 0.352 38.929 38.487 0.150 0.000 1.306 283 N HN 0.634 nan 8.380 nan 0.000 0.495 284 K N 0.907 121.351 120.400 0.073 0.000 2.635 284 K HA -0.363 3.957 4.320 -0.000 0.000 0.203 284 K C 0.724 177.339 176.600 0.024 0.000 0.873 284 K CA 2.077 58.385 56.287 0.034 0.000 0.919 284 K CB -0.849 31.666 32.500 0.025 0.000 1.309 284 K HN 0.428 nan 8.250 nan 0.000 0.542 285 E N 1.239 121.453 120.200 0.023 0.000 2.013 285 E HA -0.099 4.251 4.350 -0.000 0.000 0.202 285 E C 2.051 178.660 176.600 0.015 0.000 1.018 285 E CA 2.078 58.486 56.400 0.014 0.000 0.834 285 E CB -0.204 29.500 29.700 0.007 0.000 0.770 285 E HN 0.594 nan 8.360 nan 0.000 0.459 286 K N 0.636 121.048 120.400 0.020 0.000 2.525 286 K HA 0.085 4.405 4.320 -0.000 0.000 0.192 286 K C -0.302 176.316 176.600 0.030 0.000 1.029 286 K CA 0.068 56.367 56.287 0.021 0.000 1.029 286 K CB 0.071 32.583 32.500 0.020 0.000 0.814 286 K HN 0.029 nan 8.250 nan 0.000 0.503 287 K N 0.676 121.095 120.400 0.033 0.000 3.311 287 K HA -0.219 4.101 4.320 -0.000 0.000 0.270 287 K C -0.377 176.248 176.600 0.042 0.000 0.927 287 K CA 0.647 56.952 56.287 0.030 0.000 0.706 287 K CB -2.171 30.336 32.500 0.011 0.000 1.418 287 K HN 0.526 nan 8.250 nan 0.000 0.459 288 C N -2.300 117.045 119.300 0.074 0.000 3.154 288 C HA 0.795 5.255 4.460 -0.000 0.000 0.312 288 C C 0.247 175.330 174.990 0.156 0.000 1.349 288 C CA -0.684 58.391 59.018 0.095 0.000 1.518 288 C CB 2.000 29.795 27.740 0.090 0.000 1.934 288 C HN 0.404 nan 8.230 nan 0.000 0.462 289 S N 0.335 116.138 115.700 0.173 0.000 2.482 289 S HA 0.814 5.284 4.470 -0.000 0.000 0.303 289 S C -0.939 173.837 174.600 0.293 0.000 1.091 289 S CA -0.469 57.863 58.200 0.221 0.000 1.057 289 S CB 0.835 64.153 63.200 0.197 0.000 1.031 289 S HN 1.423 nan 8.310 nan 0.000 0.485 290 Y N -0.308 120.074 120.300 0.136 0.000 2.659 290 Y HA 0.901 5.451 4.550 -0.000 0.000 0.333 290 Y C -0.258 175.653 175.900 0.018 0.000 1.064 290 Y CA -0.956 57.188 58.100 0.073 0.000 1.141 290 Y CB 1.168 39.652 38.460 0.041 0.000 1.316 290 Y HN 0.773 nan 8.280 nan 0.000 0.509 291 T N -1.541 112.987 114.554 -0.043 0.000 2.900 291 T HA 0.647 4.997 4.350 -0.000 0.000 0.295 291 T C -1.138 173.537 174.700 -0.041 0.000 1.044 291 T CA -0.882 61.072 62.100 -0.244 0.000 0.995 291 T CB 2.263 70.821 68.868 -0.516 0.000 1.072 291 T HN 0.812 nan 8.240 nan 0.000 0.473 292 E N 0.888 121.063 120.200 -0.042 0.000 2.299 292 E HA 0.471 4.821 4.350 -0.000 0.000 0.265 292 E C -0.842 175.775 176.600 0.028 0.000 0.911 292 E CA -1.009 55.411 56.400 0.033 0.000 0.789 292 E CB 1.511 31.251 29.700 0.067 0.000 1.246 292 E HN 0.651 nan 8.360 nan 0.000 0.427 293 D N 0.244 120.660 120.400 0.027 0.000 2.432 293 D HA 0.678 5.318 4.640 -0.000 0.000 0.258 293 D C -0.733 175.587 176.300 0.034 0.000 1.146 293 D CA -0.370 53.652 54.000 0.037 0.000 1.015 293 D CB 1.658 42.466 40.800 0.014 0.000 1.107 293 D HN 0.442 nan 8.370 nan 0.000 0.529 294 A N 0.062 122.909 122.820 0.045 0.000 2.608 294 A HA 0.547 4.867 4.320 -0.000 0.000 0.292 294 A C -1.609 175.975 177.584 0.001 0.000 1.066 294 A CA -0.663 51.378 52.037 0.007 0.000 0.676 294 A CB 2.012 21.011 19.000 -0.002 0.000 1.277 294 A HN 0.453 nan 8.150 nan 0.000 0.413 295 Q N 0.195 119.975 119.800 -0.034 0.000 2.353 295 Q HA 0.474 4.814 4.340 -0.000 0.000 0.275 295 Q C -1.283 174.675 176.000 -0.069 0.000 1.029 295 Q CA -0.608 55.162 55.803 -0.055 0.000 0.848 295 Q CB 2.055 30.764 28.738 -0.049 0.000 1.390 295 Q HN 1.440 nan 8.270 nan 0.000 0.401 296 C N 5.755 124.998 119.300 -0.095 0.000 2.610 296 C HA 0.438 4.898 4.460 -0.000 0.000 0.382 296 C C -0.290 174.694 174.990 -0.010 0.000 1.287 296 C CA -0.288 58.693 59.018 -0.062 0.000 1.640 296 C CB -1.462 26.225 27.740 -0.088 0.000 2.335 296 C HN 0.553 nan 8.230 nan 0.000 0.577 297 I N 6.499 127.107 120.570 0.064 0.000 2.428 297 I HA 0.260 4.430 4.170 -0.000 0.000 0.279 297 I C 0.322 176.583 176.117 0.240 0.000 1.040 297 I CA 0.096 61.510 61.300 0.191 0.000 1.171 297 I CB 0.248 38.310 38.000 0.104 0.000 1.312 297 I HN 0.784 nan 8.210 nan 0.000 0.470 298 D N 5.545 126.173 120.400 0.380 0.000 3.038 298 D HA -0.166 4.474 4.640 -0.000 0.000 0.229 298 D C 1.403 177.734 176.300 0.052 0.000 1.182 298 D CA 1.615 55.649 54.000 0.057 0.000 0.852 298 D CB -0.416 40.352 40.800 -0.052 0.000 0.932 298 D HN 1.084 nan 8.370 nan 0.000 0.406 299 G N 1.060 109.881 108.800 0.035 0.000 2.257 299 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.267 299 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.267 299 G C 0.611 175.505 174.900 -0.009 0.000 0.984 299 G CA 0.844 45.937 45.100 -0.011 0.000 0.626 299 G HN 0.830 nan 8.290 nan 0.000 0.540 300 T N 0.279 114.839 114.554 0.010 0.000 2.887 300 T HA 0.695 5.045 4.350 -0.000 0.000 0.288 300 T C -0.491 174.197 174.700 -0.020 0.000 1.021 300 T CA -0.031 62.064 62.100 -0.008 0.000 1.000 300 T CB 2.480 71.348 68.868 -0.000 0.000 1.034 300 T HN 0.859 nan 8.240 nan 0.000 0.467 301 I N 1.608 122.151 120.570 -0.045 0.000 2.627 301 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 301 I C -1.144 174.918 176.117 -0.091 0.000 1.202 301 I CA -0.643 60.618 61.300 -0.066 0.000 1.050 301 I CB 1.635 39.585 38.000 -0.084 0.000 1.264 301 I HN 0.443 nan 8.210 nan 0.000 0.429 302 E N 7.280 127.423 120.200 -0.095 0.000 1.963 302 E HA 0.132 4.482 4.350 -0.000 0.000 0.274 302 E C -0.325 176.147 176.600 -0.213 0.000 1.061 302 E CA -0.207 56.120 56.400 -0.122 0.000 0.847 302 E CB 1.742 31.392 29.700 -0.084 0.000 1.083 302 E HN 0.457 nan 8.360 nan 0.000 0.402 303 V N 5.064 124.791 119.914 -0.311 0.000 2.529 303 V HA 0.096 4.216 4.120 -0.000 0.000 0.292 303 V C -2.174 173.658 176.094 -0.437 0.000 1.028 303 V CA -1.442 60.483 62.300 -0.625 0.000 1.074 303 V CB 0.407 31.806 31.823 -0.707 0.000 0.958 303 V HN 0.410 nan 8.190 nan 0.000 0.481 304 P HA 0.055 nan 4.420 nan 0.000 0.264 304 P C 0.141 177.387 177.300 -0.091 0.000 1.179 304 P CA 0.247 63.234 63.100 -0.189 0.000 0.763 304 P CB 0.347 31.971 31.700 -0.127 0.000 0.806 305 K N 1.741 122.119 120.400 -0.036 0.000 2.148 305 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 305 K C 1.785 178.395 176.600 0.017 0.000 1.050 305 K CA 1.679 57.960 56.287 -0.009 0.000 0.942 305 K CB -0.937 31.561 32.500 -0.004 0.000 0.724 305 K HN 0.621 nan 8.250 nan 0.000 0.446 306 C N 0.384 119.709 119.300 0.041 0.000 2.422 306 C HA 0.069 4.529 4.460 -0.000 0.000 0.286 306 C C 1.113 176.117 174.990 0.023 0.000 1.412 306 C CA -1.122 57.927 59.018 0.052 0.000 1.786 306 C CB -1.617 26.189 27.740 0.110 0.000 1.835 306 C HN 0.227 nan 8.230 nan 0.000 0.533 307 F N 2.696 122.580 119.950 -0.109 0.000 2.506 307 F HA 0.425 4.952 4.527 -0.000 0.000 0.351 307 F C 0.367 176.101 175.800 -0.109 0.000 1.136 307 F CA -0.145 57.797 58.000 -0.097 0.000 1.298 307 F CB 0.343 39.259 39.000 -0.140 0.000 1.145 307 F HN 0.203 nan 8.300 nan 0.000 0.593 308 K N 5.419 125.087 120.400 -1.220 0.000 2.637 308 K HA 0.151 4.471 4.320 -0.000 0.000 0.248 308 K C -1.340 174.357 176.600 -1.504 0.000 0.971 308 K CA -0.527 55.135 56.287 -1.041 0.000 0.858 308 K CB 1.062 33.168 32.500 -0.657 0.000 1.170 308 K HN 0.804 nan 8.250 nan 0.000 0.443 309 E N 4.386 123.909 120.200 -1.129 0.000 1.996 309 E HA 0.080 4.430 4.350 -0.000 0.000 0.280 309 E C -1.038 175.376 176.600 -0.310 0.000 1.092 309 E CA -0.441 55.627 56.400 -0.552 0.000 0.862 309 E CB 0.271 30.005 29.700 0.056 0.000 1.066 309 E HN 0.539 nan 8.360 nan 0.000 0.396 310 H N 1.913 120.896 119.070 -0.145 0.000 2.732 310 H HA 0.063 4.619 4.556 -0.000 0.000 0.351 310 H C 0.258 175.592 175.328 0.010 0.000 1.090 310 H CA -0.063 55.932 56.048 -0.088 0.000 1.431 310 H CB 1.296 30.977 29.762 -0.136 0.000 1.447 310 H HN 0.345 nan 8.280 nan 0.000 0.582 311 S N 1.303 117.103 115.700 0.166 0.000 2.580 311 S HA -0.012 4.458 4.470 -0.000 0.000 0.274 311 S C 1.712 176.420 174.600 0.180 0.000 1.329 311 S CA -0.220 58.069 58.200 0.148 0.000 1.036 311 S CB 1.077 64.354 63.200 0.128 0.000 0.919 311 S HN 0.721 nan 8.310 nan 0.000 0.515 312 S N 3.345 119.141 115.700 0.159 0.000 2.359 312 S HA 0.001 4.471 4.470 -0.000 0.000 0.224 312 S C 0.801 175.506 174.600 0.176 0.000 1.035 312 S CA 1.066 59.366 58.200 0.168 0.000 1.018 312 S CB -0.493 62.774 63.200 0.112 0.000 0.876 312 S HN 0.695 nan 8.310 nan 0.000 0.448 313 L N 1.315 122.622 121.223 0.139 0.000 2.375 313 L HA 0.473 4.813 4.340 -0.000 0.000 0.276 313 L C 0.548 177.520 176.870 0.171 0.000 1.162 313 L CA 0.131 55.049 54.840 0.130 0.000 0.991 313 L CB 0.370 42.480 42.059 0.085 0.000 1.315 313 L HN 0.469 nan 8.230 nan 0.000 0.431 314 A N 2.329 125.298 122.820 0.249 0.000 2.942 314 A HA 0.014 4.334 4.320 -0.000 0.000 0.188 314 A C 0.480 178.351 177.584 0.479 0.000 1.448 314 A CA -0.304 51.942 52.037 0.348 0.000 1.639 314 A CB -0.503 18.682 19.000 0.308 0.000 1.513 314 A HN 0.419 nan 8.150 nan 0.000 0.640 315 F N 1.292 121.339 119.950 0.163 0.000 2.805 315 F HA -0.231 4.296 4.527 -0.000 0.000 0.217 315 F C 0.682 176.577 175.800 0.158 0.000 1.035 315 F CA 1.929 59.978 58.000 0.082 0.000 0.835 315 F CB -0.562 38.483 39.000 0.075 0.000 0.687 315 F HN 0.788 nan 8.300 nan 0.000 0.844 316 W N 1.761 122.959 121.300 -0.169 0.000 2.304 316 W HA 0.306 4.966 4.660 -0.000 0.000 0.326 316 W C -0.698 175.659 176.519 -0.269 0.000 0.920 316 W CA -0.019 57.244 57.345 -0.136 0.000 1.518 316 W CB -0.433 29.023 29.460 -0.008 0.000 1.112 316 W HN 0.164 nan 8.180 nan 0.000 0.528 317 K N 2.293 122.066 120.400 -1.044 0.000 2.358 317 K HA 0.363 4.683 4.320 -0.000 0.000 0.260 317 K C -0.136 175.856 176.600 -1.013 0.000 0.956 317 K CA -0.640 54.956 56.287 -1.151 0.000 0.834 317 K CB 1.610 33.317 32.500 -1.322 0.000 1.102 317 K HN -0.273 nan 8.250 nan 0.000 0.431 318 T N 2.721 116.849 114.554 -0.710 0.000 2.934 318 T HA -0.042 4.308 4.350 -0.000 0.000 0.321 318 T C 0.014 174.411 174.700 -0.504 0.000 1.080 318 T CA 0.478 62.234 62.100 -0.574 0.000 1.132 318 T CB 0.187 68.856 68.868 -0.332 0.000 1.039 318 T HN 0.429 nan 8.240 nan 0.000 0.543 319 D N 0.555 120.770 120.400 -0.308 0.000 2.339 319 D HA 0.377 5.017 4.640 -0.000 0.000 0.245 319 D C 1.100 177.400 176.300 0.000 0.000 1.115 319 D CA -0.242 53.752 54.000 -0.010 0.000 0.917 319 D CB 0.975 41.788 40.800 0.022 0.000 1.192 319 D HN 0.521 nan 8.370 nan 0.000 0.428 320 A N 1.306 124.170 122.820 0.072 0.000 1.933 320 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 320 A C 2.125 179.708 177.584 -0.002 0.000 1.175 320 A CA 1.461 53.531 52.037 0.055 0.000 0.628 320 A CB -0.403 18.652 19.000 0.091 0.000 0.814 320 A HN 0.504 nan 8.150 nan 0.000 0.444 321 S N 0.405 116.060 115.700 -0.074 0.000 2.402 321 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 321 S C 1.008 175.364 174.600 -0.407 0.000 1.030 321 S CA 1.489 59.408 58.200 -0.468 0.000 1.003 321 S CB -0.289 62.718 63.200 -0.323 0.000 0.813 321 S HN 0.623 nan 8.310 nan 0.000 0.477 322 D N 0.755 121.040 120.400 -0.191 0.000 2.340 322 D HA 0.185 4.825 4.640 -0.000 0.000 0.217 322 D C -0.011 176.234 176.300 -0.091 0.000 1.081 322 D CA 0.123 54.041 54.000 -0.137 0.000 0.842 322 D CB 0.337 41.079 40.800 -0.097 0.000 0.934 322 D HN 0.186 nan 8.370 nan 0.000 0.511 323 V N 2.175 122.048 119.914 -0.068 0.000 2.732 323 V HA 0.052 4.172 4.120 -0.000 0.000 0.297 323 V C 0.791 176.886 176.094 0.003 0.000 1.060 323 V CA -0.965 61.322 62.300 -0.022 0.000 1.038 323 V CB 1.267 33.096 31.823 0.010 0.000 1.003 323 V HN 0.110 nan 8.190 nan 0.000 0.481 324 K N 5.710 126.118 120.400 0.013 0.000 2.494 324 K HA 0.165 4.485 4.320 -0.000 0.000 0.273 324 K C -2.338 174.300 176.600 0.064 0.000 0.970 324 K CA -0.812 55.492 56.287 0.029 0.000 0.963 324 K CB -0.210 32.305 32.500 0.025 0.000 0.913 324 K HN 0.430 nan 8.250 nan 0.000 0.502 325 P HA -0.042 nan 4.420 nan 0.000 0.274 325 P C -0.282 177.080 177.300 0.104 0.000 1.264 325 P CA -0.537 62.632 63.100 0.116 0.000 0.795 325 P CB 0.489 32.252 31.700 0.105 0.000 1.064 326 C N 0.000 119.372 119.300 0.120 0.000 2.653 326 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 326 C CA 0.000 59.075 59.018 0.094 0.000 1.963 326 C CB 0.000 27.811 27.740 0.118 0.000 2.134 326 C HN 0.000 nan 8.230 nan 0.000 0.568