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 3glc_1_R DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 10 G C 0.000 174.905 174.900 0.008 0.000 0.946 10 G CA 0.000 45.112 45.100 0.021 0.000 0.502 11 K N 0.524 120.942 120.400 0.031 0.000 2.207 11 K HA 0.526 4.846 4.320 -0.001 0.000 0.255 11 K C -1.644 174.947 176.600 -0.015 0.000 0.941 11 K CA -0.886 55.381 56.287 -0.032 0.000 0.825 11 K CB 2.354 34.845 32.500 -0.016 0.000 1.119 11 K HN 0.069 nan 8.250 nan 0.000 0.430 12 D N 2.166 122.479 120.400 -0.146 0.000 2.454 12 D HA 0.218 4.858 4.640 -0.001 0.000 0.247 12 D C -0.449 175.775 176.300 -0.126 0.000 1.129 12 D CA -0.456 53.512 54.000 -0.054 0.000 0.877 12 D CB 0.331 41.112 40.800 -0.031 0.000 1.082 12 D HN 0.348 nan 8.370 nan 0.000 0.537 13 F N 2.216 122.167 119.950 0.002 0.000 2.789 13 F HA 0.206 4.733 4.527 0.000 0.000 0.300 13 F C 1.142 176.944 175.800 0.003 0.000 1.132 13 F CA -0.260 57.742 58.000 0.002 0.000 1.404 13 F CB 0.136 39.137 39.000 0.002 0.000 1.114 13 F HN 0.220 nan 8.300 nan 0.000 0.584 14 R N 0.165 120.758 120.500 0.156 0.000 3.264 14 R HA -0.190 4.149 4.340 -0.001 0.000 0.251 14 R C 1.075 177.432 176.300 0.094 0.000 0.971 14 R CA 0.771 56.926 56.100 0.092 0.000 0.658 14 R CB -2.818 27.514 30.300 0.053 0.000 1.095 14 R HN 0.443 nan 8.270 nan 0.000 0.443 15 T N -2.450 112.165 114.554 0.102 0.000 3.098 15 T HA -0.119 4.231 4.350 -0.001 0.000 0.266 15 T C 1.243 175.969 174.700 0.042 0.000 1.145 15 T CA 1.233 63.373 62.100 0.068 0.000 1.092 15 T CB -0.064 68.829 68.868 0.042 0.000 0.908 15 T HN 0.486 nan 8.240 nan 0.000 0.526 16 D N 0.119 120.543 120.400 0.041 0.000 2.349 16 D HA 0.006 4.645 4.640 -0.001 0.000 0.215 16 D C 0.856 177.172 176.300 0.027 0.000 1.016 16 D CA 0.105 54.122 54.000 0.029 0.000 0.870 16 D CB -0.180 40.635 40.800 0.026 0.000 0.917 16 D HN 0.545 nan 8.370 nan 0.000 0.524 17 Q N 1.103 120.923 119.800 0.033 0.000 2.394 17 Q HA 0.365 4.705 4.340 -0.001 0.000 0.261 17 Q C -2.686 173.334 176.000 0.033 0.000 1.023 17 Q CA -1.838 53.983 55.803 0.030 0.000 0.720 17 Q CB 1.856 30.612 28.738 0.029 0.000 1.241 17 Q HN -0.066 nan 8.270 nan 0.000 0.483 18 P HA 0.022 nan 4.420 nan 0.000 0.275 18 P C -0.973 176.345 177.300 0.030 0.000 1.228 18 P CA -0.372 62.746 63.100 0.029 0.000 0.786 18 P CB 0.687 32.401 31.700 0.023 0.000 0.927 19 Q N 1.941 121.761 119.800 0.034 0.000 2.349 19 Q HA 0.065 4.404 4.340 -0.001 0.000 0.287 19 Q C -0.489 175.530 176.000 0.031 0.000 1.044 19 Q CA 0.404 56.227 55.803 0.034 0.000 0.918 19 Q CB 0.384 29.144 28.738 0.036 0.000 1.242 19 Q HN 0.298 nan 8.270 nan 0.000 0.405 20 K N 3.496 123.916 120.400 0.033 0.000 2.507 20 K HA 0.285 4.604 4.320 -0.001 0.000 0.251 20 K C -1.255 175.368 176.600 0.038 0.000 0.943 20 K CA -0.827 55.479 56.287 0.032 0.000 0.794 20 K CB 1.030 33.547 32.500 0.028 0.000 1.188 20 K HN 0.666 nan 8.250 nan 0.000 0.428 21 N N 3.231 121.955 118.700 0.039 0.000 2.458 21 N HA 0.090 4.829 4.740 -0.001 0.000 0.258 21 N C -0.321 175.220 175.510 0.052 0.000 1.219 21 N CA 0.282 53.361 53.050 0.049 0.000 0.902 21 N CB 0.442 38.957 38.487 0.047 0.000 1.076 21 N HN 0.467 nan 8.380 nan 0.000 0.455 22 I N 3.510 124.119 120.570 0.065 0.000 2.312 22 I HA 0.192 4.361 4.170 -0.001 0.000 0.291 22 I C -1.603 174.563 176.117 0.083 0.000 1.031 22 I CA -1.721 59.619 61.300 0.067 0.000 1.293 22 I CB 0.607 38.651 38.000 0.073 0.000 1.403 22 I HN 0.295 nan 8.210 nan 0.000 0.484 23 P HA 0.068 nan 4.420 nan 0.000 0.269 23 P C -0.877 176.496 177.300 0.122 0.000 1.209 23 P CA -0.161 62.987 63.100 0.081 0.000 0.776 23 P CB 0.375 32.098 31.700 0.040 0.000 0.876 24 F N 2.050 121.983 119.950 -0.028 0.000 2.385 24 F HA 0.271 4.798 4.527 -0.001 0.000 0.360 24 F C 1.388 177.159 175.800 -0.050 0.000 1.122 24 F CA -0.208 57.764 58.000 -0.046 0.000 1.090 24 F CB 1.072 40.034 39.000 -0.064 0.000 1.150 24 F HN 0.375 nan 8.300 nan 0.000 0.472 25 T N 3.138 117.453 114.554 -0.398 0.000 3.044 25 T HA 0.105 4.455 4.350 -0.001 0.000 0.250 25 T C 0.676 175.172 174.700 -0.340 0.000 1.081 25 T CA -0.166 61.768 62.100 -0.276 0.000 1.040 25 T CB -0.256 68.490 68.868 -0.203 0.000 0.962 25 T HN 0.376 nan 8.240 nan 0.000 0.506 26 L N 3.223 124.086 121.223 -0.599 0.000 2.700 26 L HA 0.159 4.498 4.340 -0.001 0.000 0.276 26 L C 0.583 177.303 176.870 -0.250 0.000 1.200 26 L CA -0.021 54.551 54.840 -0.446 0.000 0.951 26 L CB -0.360 41.392 42.059 -0.512 0.000 1.226 26 L HN 0.264 nan 8.230 nan 0.000 0.489 27 K N 5.234 125.494 120.400 -0.234 0.000 2.438 27 K HA 0.023 4.342 4.320 -0.001 0.000 0.270 27 K C 1.138 177.664 176.600 -0.124 0.000 1.095 27 K CA 0.997 57.185 56.287 -0.165 0.000 1.174 27 K CB -0.334 32.060 32.500 -0.177 0.000 0.830 27 K HN 1.045 nan 8.250 nan 0.000 0.487 28 G N 3.046 111.803 108.800 -0.071 0.000 2.166 28 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.260 28 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.260 28 G C 0.383 175.278 174.900 -0.009 0.000 0.986 28 G CA 0.265 45.340 45.100 -0.042 0.000 0.683 28 G HN 0.687 nan 8.290 nan 0.000 0.527 29 C N 0.383 119.705 119.300 0.037 0.000 2.976 29 C HA 0.578 5.038 4.460 -0.001 0.000 0.274 29 C C 2.301 177.401 174.990 0.183 0.000 1.487 29 C CA 0.104 59.185 59.018 0.105 0.000 1.789 29 C CB -0.231 27.623 27.740 0.190 0.000 2.771 29 C HN 0.744 nan 8.230 nan 0.000 0.551 30 G N 0.475 109.356 108.800 0.136 0.000 2.744 30 G HA2 0.302 4.261 3.960 -0.001 0.000 0.211 30 G HA3 0.302 4.261 3.960 -0.001 0.000 0.211 30 G C 0.869 175.798 174.900 0.049 0.000 1.143 30 G CA 0.939 46.125 45.100 0.143 0.000 0.788 30 G HN 0.619 nan 8.290 nan 0.000 0.534 31 A N 0.376 123.205 122.820 0.014 0.000 2.956 31 A HA 0.709 5.028 4.320 -0.001 0.000 0.294 31 A C -0.147 177.419 177.584 -0.030 0.000 0.993 31 A CA -0.409 51.623 52.037 -0.008 0.000 1.032 31 A CB 0.034 19.034 19.000 -0.002 0.000 1.129 31 A HN 0.193 nan 8.150 nan 0.000 0.505 32 L N -0.477 120.705 121.223 -0.068 0.000 2.333 32 L HA 0.454 4.794 4.340 -0.001 0.000 0.269 32 L C -0.047 176.765 176.870 -0.098 0.000 1.010 32 L CA -1.106 53.685 54.840 -0.082 0.000 0.818 32 L CB 1.659 43.655 42.059 -0.105 0.000 1.306 32 L HN 0.366 nan 8.230 nan 0.000 0.430 33 D N -0.069 120.300 120.400 -0.052 0.000 2.378 33 D HA -0.098 4.541 4.640 -0.001 0.000 0.238 33 D C 0.666 176.958 176.300 -0.013 0.000 1.180 33 D CA 0.312 54.310 54.000 -0.004 0.000 0.895 33 D CB 0.821 41.639 40.800 0.029 0.000 1.192 33 D HN 0.408 nan 8.370 nan 0.000 0.438 34 W N 2.449 123.680 121.300 -0.115 0.000 2.290 34 W HA -0.233 4.427 4.660 -0.001 0.000 0.328 34 W C 2.197 178.647 176.519 -0.115 0.000 1.272 34 W CA 2.272 59.540 57.345 -0.127 0.000 1.262 34 W CB -0.610 28.801 29.460 -0.082 0.000 1.151 34 W HN 0.585 nan 8.180 nan 0.000 0.473 35 G N -0.339 108.650 108.800 0.315 0.000 2.422 35 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.218 35 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.218 35 G C 1.427 176.323 174.900 -0.008 0.000 1.146 35 G CA 1.088 46.325 45.100 0.228 0.000 0.769 35 G HN 0.380 nan 8.290 nan 0.000 0.547 36 M N -0.099 119.474 119.600 -0.045 0.000 2.132 36 M HA -0.061 4.419 4.480 -0.001 0.000 0.263 36 M C 2.742 178.938 176.300 -0.173 0.000 1.065 36 M CA 1.439 56.690 55.300 -0.082 0.000 1.122 36 M CB -0.073 32.489 32.600 -0.064 0.000 1.365 36 M HN 0.242 nan 8.290 nan 0.000 0.411 37 Q N -1.228 118.362 119.800 -0.350 0.000 2.167 37 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 37 Q C 2.145 177.871 176.000 -0.457 0.000 0.970 37 Q CA 1.690 57.138 55.803 -0.591 0.000 0.855 37 Q CB -0.143 27.897 28.738 -1.163 0.000 0.911 37 Q HN 0.561 nan 8.270 nan 0.000 0.438 38 S N 0.604 115.980 115.700 -0.540 0.000 2.345 38 S HA -0.122 4.348 4.470 -0.001 0.000 0.219 38 S C 1.853 176.347 174.600 -0.177 0.000 1.031 38 S CA 0.783 58.679 58.200 -0.508 0.000 0.984 38 S CB 0.038 62.814 63.200 -0.708 0.000 0.874 38 S HN 0.265 nan 8.310 nan 0.000 0.451 39 R N 0.345 120.783 120.500 -0.103 0.000 2.103 39 R HA -0.063 4.276 4.340 -0.001 0.000 0.242 39 R C 2.345 178.656 176.300 0.017 0.000 1.142 39 R CA 1.803 57.887 56.100 -0.028 0.000 0.960 39 R CB -0.655 29.637 30.300 -0.013 0.000 0.858 39 R HN 0.433 nan 8.270 nan 0.000 0.439 40 L N 0.014 121.271 121.223 0.057 0.000 2.201 40 L HA -0.117 4.222 4.340 -0.001 0.000 0.212 40 L C 2.141 179.164 176.870 0.255 0.000 1.105 40 L CA 0.941 55.904 54.840 0.205 0.000 0.775 40 L CB -0.163 42.052 42.059 0.260 0.000 0.913 40 L HN 0.107 nan 8.230 nan 0.000 0.440 41 S N -0.745 115.059 115.700 0.172 0.000 2.515 41 S HA -0.019 4.450 4.470 -0.001 0.000 0.231 41 S C 1.944 176.588 174.600 0.072 0.000 0.987 41 S CA 0.583 58.873 58.200 0.151 0.000 0.936 41 S CB -0.084 63.187 63.200 0.117 0.000 0.766 41 S HN 0.362 nan 8.310 nan 0.000 0.528 42 R N 0.303 120.823 120.500 0.033 0.000 2.161 42 R HA 0.208 4.547 4.340 -0.001 0.000 0.213 42 R C 1.754 178.033 176.300 -0.035 0.000 1.055 42 R CA 0.716 56.816 56.100 -0.001 0.000 0.996 42 R CB -0.168 30.126 30.300 -0.011 0.000 0.901 42 R HN 0.407 nan 8.270 nan 0.000 0.456 43 I N -0.425 120.108 120.570 -0.063 0.000 2.296 43 I HA -0.082 4.087 4.170 -0.001 0.000 0.242 43 I C 0.136 176.034 176.117 -0.365 0.000 1.087 43 I CA 0.758 61.899 61.300 -0.266 0.000 1.393 43 I CB 0.149 37.900 38.000 -0.415 0.000 1.093 43 I HN -0.106 nan 8.210 nan 0.000 0.421 44 F N 2.091 122.052 119.950 0.018 0.000 2.361 44 F HA 0.247 4.773 4.527 -0.001 0.000 0.364 44 F C 0.657 176.462 175.800 0.009 0.000 1.120 44 F CA -0.876 57.134 58.000 0.016 0.000 1.102 44 F CB 0.001 38.992 39.000 -0.015 0.000 1.183 44 F HN 0.002 nan 8.300 nan 0.000 0.476 45 N N 5.503 124.304 118.700 0.168 0.000 2.359 45 N HA -0.053 4.687 4.740 -0.001 0.000 0.261 45 N C -1.815 173.734 175.510 0.065 0.000 1.267 45 N CA -0.685 52.414 53.050 0.081 0.000 0.864 45 N CB 1.237 39.736 38.487 0.022 0.000 1.063 45 N HN 0.232 nan 8.380 nan 0.000 0.474 46 P HA -0.090 nan 4.420 nan 0.000 0.219 46 P C 1.022 178.301 177.300 -0.035 0.000 1.150 46 P CA 1.175 64.255 63.100 -0.032 0.000 0.814 46 P CB 0.316 32.006 31.700 -0.016 0.000 0.787 47 K N -0.386 120.009 120.400 -0.008 0.000 2.026 47 K HA -0.075 4.244 4.320 -0.001 0.000 0.208 47 K C 2.028 178.634 176.600 0.011 0.000 1.048 47 K CA 2.275 58.562 56.287 -0.001 0.000 0.929 47 K CB -1.735 30.770 32.500 0.009 0.000 0.713 47 K HN 0.323 nan 8.250 nan 0.000 0.439 48 T N -3.203 111.377 114.554 0.043 0.000 3.037 48 T HA 0.200 4.549 4.350 -0.001 0.000 0.252 48 T C 1.400 176.127 174.700 0.046 0.000 1.073 48 T CA 0.773 62.917 62.100 0.073 0.000 1.091 48 T CB 0.190 69.173 68.868 0.191 0.000 0.935 48 T HN 0.358 nan 8.240 nan 0.000 0.488 49 G N 1.386 110.210 108.800 0.041 0.000 2.153 49 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.252 49 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.252 49 G C -0.128 174.832 174.900 0.100 0.000 0.994 49 G CA 0.548 45.651 45.100 0.004 0.000 0.698 49 G HN 0.742 nan 8.290 nan 0.000 0.521 50 K N -1.131 119.390 120.400 0.201 0.000 2.433 50 K HA 0.811 5.130 4.320 -0.001 0.000 0.252 50 K C -0.656 176.079 176.600 0.226 0.000 1.015 50 K CA -0.546 55.856 56.287 0.191 0.000 0.860 50 K CB 2.269 34.731 32.500 -0.064 0.000 1.359 50 K HN 0.103 nan 8.250 nan 0.000 0.452 51 T N 0.258 114.839 114.554 0.045 0.000 2.933 51 T HA 0.412 4.762 4.350 -0.001 0.000 0.305 51 T C -1.715 172.926 174.700 -0.097 0.000 1.092 51 T CA -0.607 61.461 62.100 -0.053 0.000 1.008 51 T CB 1.231 69.881 68.868 -0.365 0.000 1.102 51 T HN 0.195 nan 8.240 nan 0.000 0.469 52 V N 5.950 125.854 119.914 -0.017 0.000 2.347 52 V HA 0.565 4.685 4.120 -0.001 0.000 0.280 52 V C 0.053 176.160 176.094 0.021 0.000 1.021 52 V CA -0.676 61.622 62.300 -0.003 0.000 0.847 52 V CB 1.216 33.072 31.823 0.055 0.000 0.990 52 V HN 0.908 nan 8.190 nan 0.000 0.444 53 M N 5.795 125.403 119.600 0.014 0.000 2.383 53 M HA 0.641 5.121 4.480 -0.001 0.000 0.325 53 M C -1.568 174.800 176.300 0.113 0.000 1.092 53 M CA -0.928 54.392 55.300 0.034 0.000 0.961 53 M CB 1.807 34.393 32.600 -0.023 0.000 1.672 53 M HN 0.581 nan 8.290 nan 0.000 0.438 54 L N 5.223 126.561 121.223 0.192 0.000 2.264 54 L HA 0.727 5.067 4.340 -0.001 0.000 0.287 54 L C -0.884 176.249 176.870 0.438 0.000 1.039 54 L CA 0.038 55.071 54.840 0.322 0.000 0.829 54 L CB 0.899 43.179 42.059 0.369 0.000 1.211 54 L HN 0.769 nan 8.230 nan 0.000 0.427 55 A N 5.182 128.253 122.820 0.419 0.000 2.290 55 A HA 0.669 4.988 4.320 -0.001 0.000 0.310 55 A C -0.490 177.512 177.584 0.697 0.000 1.202 55 A CA -0.382 51.876 52.037 0.370 0.000 0.837 55 A CB -0.024 19.114 19.000 0.231 0.000 1.139 55 A HN 0.849 nan 8.150 nan 0.000 0.509 56 F N 0.819 120.966 119.950 0.329 0.000 2.481 56 F HA 0.268 4.795 4.527 -0.001 0.000 0.386 56 F C 0.198 176.180 175.800 0.303 0.000 1.454 56 F CA -0.784 57.424 58.000 0.345 0.000 1.092 56 F CB 0.339 39.394 39.000 0.092 0.000 1.346 56 F HN 0.416 nan 8.300 nan 0.000 0.511 57 D N -0.842 119.643 120.400 0.142 0.000 2.349 57 D HA -0.074 4.565 4.640 -0.001 0.000 0.214 57 D C 1.240 177.726 176.300 0.311 0.000 1.063 57 D CA 0.212 54.283 54.000 0.119 0.000 0.847 57 D CB -0.755 40.066 40.800 0.035 0.000 0.933 57 D HN 0.570 nan 8.370 nan 0.000 0.513 58 H N 1.024 120.210 119.070 0.194 0.000 2.460 58 H HA -0.076 4.480 4.556 -0.001 0.000 0.297 58 H C 2.137 177.391 175.328 -0.123 0.000 1.103 58 H CA 1.220 57.319 56.048 0.085 0.000 1.292 58 H CB -0.218 29.593 29.762 0.082 0.000 1.376 58 H HN 0.348 nan 8.280 nan 0.000 0.531 59 G N 1.334 110.205 108.800 0.118 0.000 2.501 59 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.220 59 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.220 59 G C 1.501 176.418 174.900 0.028 0.000 1.114 59 G CA 0.833 45.945 45.100 0.019 0.000 0.757 59 G HN 0.659 nan 8.290 nan 0.000 0.559 60 Y N 0.531 120.895 120.300 0.108 0.000 2.352 60 Y HA 0.099 4.648 4.550 -0.001 0.000 0.292 60 Y C 1.821 177.868 175.900 0.246 0.000 1.136 60 Y CA 0.998 59.198 58.100 0.166 0.000 1.227 60 Y CB -0.513 38.052 38.460 0.175 0.000 0.991 60 Y HN 0.286 nan 8.280 nan 0.000 0.545 61 F N -1.561 118.146 119.950 -0.405 0.000 2.798 61 F HA 0.454 4.980 4.527 -0.001 0.000 0.328 61 F C 1.145 176.860 175.800 -0.141 0.000 1.098 61 F CA -0.484 57.364 58.000 -0.252 0.000 1.172 61 F CB -0.083 38.693 39.000 -0.374 0.000 1.072 61 F HN -0.054 nan 8.300 nan 0.000 0.555 62 Q N 1.472 120.854 119.800 -0.697 0.000 2.246 62 Q HA 0.374 4.713 4.340 -0.001 0.000 0.222 62 Q C 1.303 177.169 176.000 -0.224 0.000 0.851 62 Q CA 0.190 55.674 55.803 -0.531 0.000 0.945 62 Q CB 1.160 29.499 28.738 -0.665 0.000 1.122 62 Q HN 0.589 nan 8.270 nan 0.000 0.508 63 G N 2.529 111.246 108.800 -0.138 0.000 2.601 63 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.261 63 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.261 63 G C -2.484 172.378 174.900 -0.063 0.000 1.289 63 G CA -0.666 44.396 45.100 -0.064 0.000 0.920 63 G HN 0.157 nan 8.290 nan 0.000 0.571 64 P HA 0.372 nan 4.420 nan 0.000 0.268 64 P C 0.138 177.409 177.300 -0.048 0.000 1.485 64 P CA 0.387 63.464 63.100 -0.039 0.000 1.102 64 P CB 0.803 32.487 31.700 -0.026 0.000 1.501 65 T N 2.254 116.772 114.554 -0.060 0.000 2.874 65 T HA 0.216 4.565 4.350 -0.001 0.000 0.281 65 T C 0.106 174.787 174.700 -0.032 0.000 0.994 65 T CA -0.219 61.851 62.100 -0.050 0.000 1.015 65 T CB 0.105 68.939 68.868 -0.056 0.000 1.028 65 T HN 0.160 nan 8.240 nan 0.000 0.523 66 T N 3.006 117.565 114.554 0.007 0.000 2.793 66 T HA 0.415 4.765 4.350 -0.001 0.000 0.289 66 T C 1.374 176.130 174.700 0.094 0.000 0.956 66 T CA 0.811 62.932 62.100 0.035 0.000 1.177 66 T CB -0.081 68.814 68.868 0.044 0.000 0.897 66 T HN 1.056 nan 8.240 nan 0.000 0.533 67 G N 2.802 111.627 108.800 0.041 0.000 2.259 67 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 67 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 67 G C 0.556 175.329 174.900 -0.212 0.000 1.001 67 G CA -0.173 44.965 45.100 0.062 0.000 0.627 67 G HN 0.648 nan 8.290 nan 0.000 0.501 68 L N 0.682 121.755 121.223 -0.250 0.000 2.959 68 L HA 0.345 4.685 4.340 -0.001 0.000 0.259 68 L C 1.934 178.725 176.870 -0.132 0.000 1.185 68 L CA 0.170 54.840 54.840 -0.283 0.000 0.998 68 L CB 0.472 42.337 42.059 -0.324 0.000 1.337 68 L HN 0.124 nan 8.230 nan 0.000 0.555 69 E N 0.819 120.964 120.200 -0.091 0.000 2.085 69 E HA -0.096 4.254 4.350 -0.001 0.000 0.194 69 E C 0.467 177.038 176.600 -0.048 0.000 0.994 69 E CA 1.085 57.453 56.400 -0.054 0.000 0.801 69 E CB 0.094 29.770 29.700 -0.039 0.000 0.743 69 E HN 0.120 nan 8.360 nan 0.000 0.453 70 R N 0.636 121.097 120.500 -0.065 0.000 2.513 70 R HA 0.215 4.555 4.340 -0.001 0.000 0.283 70 R C 0.372 176.621 176.300 -0.085 0.000 1.535 70 R CA -0.191 55.875 56.100 -0.056 0.000 1.315 70 R CB 0.575 30.846 30.300 -0.049 0.000 1.163 70 R HN 0.095 nan 8.270 nan 0.000 0.573 71 I N 1.398 121.927 120.570 -0.068 0.000 2.226 71 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 71 I C 1.891 177.945 176.117 -0.105 0.000 1.100 71 I CA 1.512 62.753 61.300 -0.098 0.000 1.374 71 I CB -0.501 37.517 38.000 0.029 0.000 1.057 71 I HN 0.454 nan 8.210 nan 0.000 0.413 72 D N 1.030 121.407 120.400 -0.038 0.000 2.221 72 D HA -0.203 4.437 4.640 -0.001 0.000 0.204 72 D C 1.977 178.229 176.300 -0.079 0.000 0.982 72 D CA 1.442 55.425 54.000 -0.028 0.000 0.857 72 D CB -0.331 40.472 40.800 0.004 0.000 0.934 72 D HN 0.408 nan 8.370 nan 0.000 0.475 73 I N -0.554 119.960 120.570 -0.094 0.000 3.136 73 I HA -0.001 4.169 4.170 -0.001 0.000 0.262 73 I C 2.058 178.096 176.117 -0.133 0.000 1.132 73 I CA 0.156 61.399 61.300 -0.096 0.000 1.450 73 I CB -0.065 37.896 38.000 -0.065 0.000 1.315 73 I HN -0.127 nan 8.210 nan 0.000 0.460 74 N N 0.654 119.268 118.700 -0.143 0.000 2.290 74 N HA 0.001 4.740 4.740 -0.001 0.000 0.179 74 N C 1.591 176.973 175.510 -0.213 0.000 1.016 74 N CA 1.189 54.152 53.050 -0.144 0.000 0.871 74 N CB 0.331 38.745 38.487 -0.122 0.000 0.987 74 N HN 0.109 nan 8.380 nan 0.000 0.431 75 I N -0.224 120.150 120.570 -0.326 0.000 3.339 75 I HA 0.216 4.385 4.170 -0.001 0.000 0.285 75 I C 2.062 177.634 176.117 -0.908 0.000 1.201 75 I CA 0.374 61.374 61.300 -0.501 0.000 1.434 75 I CB -1.432 36.217 38.000 -0.585 0.000 1.152 75 I HN 0.023 nan 8.210 nan 0.000 0.443 76 A N 2.491 124.769 122.820 -0.904 0.000 1.927 76 A HA -0.146 4.173 4.320 -0.001 0.000 0.220 76 A C -0.137 176.952 177.584 -0.826 0.000 1.185 76 A CA 1.987 53.298 52.037 -1.211 0.000 0.639 76 A CB -2.077 16.653 19.000 -0.450 0.000 0.820 76 A HN 0.293 nan 8.150 nan 0.000 0.451 77 P HA -0.017 nan 4.420 nan 0.000 0.234 77 P C 0.940 178.160 177.300 -0.133 0.000 1.167 77 P CA 0.620 63.594 63.100 -0.210 0.000 0.763 77 P CB -0.062 31.571 31.700 -0.112 0.000 0.835 78 L N -3.425 117.645 121.223 -0.254 0.000 2.446 78 L HA 0.045 4.384 4.340 -0.001 0.000 0.219 78 L C 1.834 178.745 176.870 0.069 0.000 1.116 78 L CA 0.314 55.143 54.840 -0.019 0.000 0.844 78 L CB -0.759 41.276 42.059 -0.041 0.000 0.970 78 L HN -0.108 nan 8.230 nan 0.000 0.457 79 F N 1.699 121.643 119.950 -0.010 0.000 2.065 79 F HA -0.279 4.248 4.527 -0.001 0.000 0.298 79 F C 2.653 178.435 175.800 -0.030 0.000 1.112 79 F CA 1.596 59.591 58.000 -0.009 0.000 1.212 79 F CB -1.123 37.867 39.000 -0.018 0.000 0.975 79 F HN 0.302 nan 8.300 nan 0.000 0.476 80 E N -0.608 119.629 120.200 0.061 0.000 2.267 80 E HA -0.239 4.110 4.350 -0.001 0.000 0.197 80 E C 1.370 177.841 176.600 -0.215 0.000 0.998 80 E CA 1.739 58.064 56.400 -0.126 0.000 0.830 80 E CB -0.703 28.842 29.700 -0.258 0.000 0.751 80 E HN 0.521 nan 8.360 nan 0.000 0.491 81 H N 0.339 119.467 119.070 0.098 0.000 2.539 81 H HA 0.390 4.945 4.556 -0.001 0.000 0.269 81 H C 0.519 175.908 175.328 0.101 0.000 0.980 81 H CA 0.553 56.653 56.048 0.087 0.000 1.152 81 H CB 0.341 30.148 29.762 0.074 0.000 1.407 81 H HN 0.249 nan 8.280 nan 0.000 0.564 82 A N 0.629 123.562 122.820 0.189 0.000 2.282 82 A HA 0.229 4.549 4.320 -0.001 0.000 0.319 82 A C 0.582 178.234 177.584 0.113 0.000 1.121 82 A CA -0.596 51.541 52.037 0.167 0.000 0.836 82 A CB 1.090 20.211 19.000 0.201 0.000 1.146 82 A HN 0.006 nan 8.150 nan 0.000 0.494 83 D N -0.530 119.927 120.400 0.095 0.000 2.137 83 D HA 0.074 4.713 4.640 -0.001 0.000 0.202 83 D C 0.455 176.765 176.300 0.016 0.000 0.970 83 D CA 1.921 55.952 54.000 0.051 0.000 0.837 83 D CB 0.331 41.166 40.800 0.060 0.000 0.981 83 D HN 0.404 nan 8.370 nan 0.000 0.475 84 V N 0.352 120.278 119.914 0.020 0.000 2.932 84 V HA 0.352 4.471 4.120 -0.001 0.000 0.307 84 V C -1.690 174.432 176.094 0.047 0.000 1.147 84 V CA -0.898 61.398 62.300 -0.007 0.000 0.951 84 V CB 1.958 33.731 31.823 -0.083 0.000 1.031 84 V HN -0.104 nan 8.190 nan 0.000 0.426 85 L N 6.101 127.347 121.223 0.039 0.000 2.325 85 L HA 0.657 4.997 4.340 -0.001 0.000 0.279 85 L C -0.165 176.684 176.870 -0.036 0.000 1.054 85 L CA -0.474 54.430 54.840 0.107 0.000 0.804 85 L CB 1.685 43.789 42.059 0.075 0.000 1.200 85 L HN 0.805 nan 8.230 nan 0.000 0.436 86 M N 4.654 124.187 119.600 -0.112 0.000 2.197 86 M HA 0.607 5.086 4.480 -0.001 0.000 0.301 86 M C -0.858 175.095 176.300 -0.579 0.000 0.987 86 M CA -0.194 54.958 55.300 -0.248 0.000 0.921 86 M CB 1.359 33.881 32.600 -0.130 0.000 1.569 86 M HN 0.927 nan 8.290 nan 0.000 0.431 87 C N 0.183 119.186 119.300 -0.495 0.000 3.272 87 C HA 0.872 5.331 4.460 -0.001 0.000 0.363 87 C C 0.216 175.055 174.990 -0.252 0.000 1.514 87 C CA -0.175 58.523 59.018 -0.533 0.000 1.185 87 C CB 1.256 28.478 27.740 -0.863 0.000 1.716 87 C HN 0.968 nan 8.230 nan 0.000 0.440 88 T N -1.218 113.244 114.554 -0.153 0.000 2.874 88 T HA 0.445 4.795 4.350 -0.001 0.000 0.281 88 T C 1.118 175.779 174.700 -0.064 0.000 0.994 88 T CA 0.039 62.088 62.100 -0.085 0.000 1.015 88 T CB 0.868 69.730 68.868 -0.011 0.000 1.028 88 T HN 1.139 nan 8.240 nan 0.000 0.523 89 R N 0.474 120.945 120.500 -0.049 0.000 2.148 89 R HA 0.070 4.410 4.340 -0.001 0.000 0.227 89 R C 2.225 178.521 176.300 -0.008 0.000 1.103 89 R CA 1.317 57.397 56.100 -0.033 0.000 0.983 89 R CB -1.133 29.149 30.300 -0.031 0.000 0.874 89 R HN 0.707 nan 8.270 nan 0.000 0.451 90 G N 1.701 110.505 108.800 0.007 0.000 2.394 90 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.215 90 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.215 90 G C 1.435 176.359 174.900 0.040 0.000 1.165 90 G CA 0.391 45.507 45.100 0.025 0.000 0.784 90 G HN 0.134 nan 8.290 nan 0.000 0.535 91 I N 0.406 121.007 120.570 0.051 0.000 2.286 91 I HA -0.011 4.158 4.170 -0.001 0.000 0.245 91 I C 2.622 178.793 176.117 0.089 0.000 1.104 91 I CA 0.531 61.887 61.300 0.093 0.000 1.397 91 I CB -1.006 37.079 38.000 0.142 0.000 1.072 91 I HN 0.118 nan 8.210 nan 0.000 0.417 92 L N 1.123 122.368 121.223 0.037 0.000 1.989 92 L HA -0.197 4.142 4.340 -0.001 0.000 0.211 92 L C 2.736 179.617 176.870 0.019 0.000 1.071 92 L CA 1.934 56.782 54.840 0.012 0.000 0.749 92 L CB -0.546 41.492 42.059 -0.035 0.000 0.890 92 L HN 0.107 nan 8.230 nan 0.000 0.431 93 R N -1.048 119.461 120.500 0.015 0.000 2.115 93 R HA -0.077 4.263 4.340 -0.001 0.000 0.226 93 R C 2.345 178.662 176.300 0.028 0.000 1.100 93 R CA 1.325 57.434 56.100 0.015 0.000 0.980 93 R CB -0.286 30.020 30.300 0.010 0.000 0.875 93 R HN 0.654 nan 8.270 nan 0.000 0.445 94 S N -0.250 115.475 115.700 0.041 0.000 2.404 94 S HA -0.044 4.425 4.470 -0.001 0.000 0.223 94 S C 1.810 176.446 174.600 0.060 0.000 1.040 94 S CA 0.805 59.032 58.200 0.045 0.000 0.957 94 S CB 0.181 63.408 63.200 0.045 0.000 0.826 94 S HN 0.210 nan 8.310 nan 0.000 0.491 95 V N -1.740 118.226 119.914 0.086 0.000 3.382 95 V HA 0.537 4.657 4.120 -0.001 0.000 0.296 95 V C -0.045 176.151 176.094 0.170 0.000 1.529 95 V CA -0.520 61.848 62.300 0.113 0.000 1.048 95 V CB 0.261 32.154 31.823 0.116 0.000 0.878 95 V HN 0.230 nan 8.190 nan 0.000 0.442 96 V N 3.864 123.859 119.914 0.136 0.000 2.368 96 V HA 0.410 4.529 4.120 -0.001 0.000 0.266 96 V C -2.234 173.885 176.094 0.041 0.000 1.045 96 V CA -1.367 60.977 62.300 0.074 0.000 0.899 96 V CB 0.740 32.512 31.823 -0.085 0.000 1.006 96 V HN 0.352 nan 8.190 nan 0.000 0.470 97 P HA 0.154 nan 4.420 nan 0.000 0.267 97 P C -1.800 175.508 177.300 0.013 0.000 1.209 97 P CA -1.247 61.888 63.100 0.060 0.000 0.763 97 P CB 0.330 32.086 31.700 0.094 0.000 0.816 98 P HA -0.214 nan 4.420 nan 0.000 0.219 98 P C 1.049 178.347 177.300 -0.004 0.000 1.146 98 P CA 1.365 64.459 63.100 -0.009 0.000 0.808 98 P CB -0.235 31.463 31.700 -0.003 0.000 0.779 99 A N -0.280 122.547 122.820 0.011 0.000 2.125 99 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 99 A C 2.190 179.785 177.584 0.018 0.000 1.156 99 A CA 1.900 53.946 52.037 0.015 0.000 0.671 99 A CB -1.835 17.178 19.000 0.023 0.000 0.794 99 A HN 0.189 nan 8.150 nan 0.000 0.459 100 T N 0.276 114.842 114.554 0.020 0.000 2.760 100 T HA -0.218 4.131 4.350 -0.001 0.000 0.269 100 T C 1.071 175.774 174.700 0.005 0.000 1.047 100 T CA 1.470 63.587 62.100 0.029 0.000 1.139 100 T CB -0.498 68.350 68.868 -0.033 0.000 0.855 100 T HN 0.743 nan 8.240 nan 0.000 0.471 101 N N 0.929 119.622 118.700 -0.012 0.000 2.696 101 N HA -0.167 4.572 4.740 -0.001 0.000 0.256 101 N C -0.734 174.769 175.510 -0.012 0.000 1.031 101 N CA 0.424 53.468 53.050 -0.010 0.000 0.730 101 N CB -0.650 37.837 38.487 0.001 0.000 0.894 101 N HN 0.233 nan 8.380 nan 0.000 0.544 102 R N 0.484 120.967 120.500 -0.029 0.000 2.621 102 R HA 0.614 4.953 4.340 -0.001 0.000 0.284 102 R C -2.441 173.835 176.300 -0.041 0.000 0.998 102 R CA -1.910 54.174 56.100 -0.026 0.000 0.895 102 R CB 1.044 31.330 30.300 -0.024 0.000 1.195 102 R HN 0.044 nan 8.270 nan 0.000 0.450 103 P HA 0.015 nan 4.420 nan 0.000 0.266 103 P C -0.913 176.353 177.300 -0.057 0.000 1.195 103 P CA -0.257 62.818 63.100 -0.043 0.000 0.768 103 P CB 0.536 32.207 31.700 -0.048 0.000 0.838 104 V N 1.350 121.226 119.914 -0.064 0.000 2.604 104 V HA 0.583 4.702 4.120 -0.001 0.000 0.305 104 V C -0.686 175.358 176.094 -0.084 0.000 1.043 104 V CA -0.861 61.390 62.300 -0.081 0.000 0.888 104 V CB 2.239 34.004 31.823 -0.096 0.000 0.995 104 V HN 0.168 nan 8.190 nan 0.000 0.429 105 V N 6.367 126.221 119.914 -0.099 0.000 2.370 105 V HA 0.454 4.574 4.120 -0.001 0.000 0.283 105 V C 0.095 176.117 176.094 -0.120 0.000 1.023 105 V CA -0.429 61.812 62.300 -0.098 0.000 0.857 105 V CB 1.328 33.093 31.823 -0.096 0.000 0.985 105 V HN 0.841 nan 8.190 nan 0.000 0.443 106 L N 4.804 125.962 121.223 -0.108 0.000 2.292 106 L HA 0.534 4.873 4.340 -0.001 0.000 0.284 106 L C 0.530 177.317 176.870 -0.139 0.000 1.065 106 L CA -0.690 54.076 54.840 -0.122 0.000 0.806 106 L CB 1.256 43.257 42.059 -0.098 0.000 1.175 106 L HN 0.617 nan 8.230 nan 0.000 0.431 107 R N 3.409 123.807 120.500 -0.171 0.000 2.421 107 R HA 0.216 4.556 4.340 -0.001 0.000 0.305 107 R C 0.095 176.263 176.300 -0.219 0.000 1.039 107 R CA 0.529 56.492 56.100 -0.227 0.000 1.003 107 R CB 0.746 30.872 30.300 -0.291 0.000 0.959 107 R HN 0.684 nan 8.270 nan 0.000 0.427 108 A N 3.306 126.001 122.820 -0.207 0.000 2.589 108 A HA 0.262 4.582 4.320 -0.001 0.000 0.283 108 A C -0.378 177.112 177.584 -0.156 0.000 1.187 108 A CA 0.141 52.087 52.037 -0.152 0.000 0.957 108 A CB -0.051 18.885 19.000 -0.106 0.000 1.175 108 A HN 0.783 nan 8.150 nan 0.000 0.532 109 S N -1.775 113.781 115.700 -0.240 0.000 2.634 109 S HA 0.942 5.411 4.470 -0.001 0.000 0.296 109 S C 0.056 174.509 174.600 -0.246 0.000 1.104 109 S CA -0.122 57.967 58.200 -0.185 0.000 0.920 109 S CB 1.973 65.096 63.200 -0.128 0.000 1.111 109 S HN 1.537 nan 8.310 nan 0.000 0.493 110 G N -0.434 108.348 108.800 -0.030 0.000 2.392 110 G HA2 0.608 4.568 3.960 -0.001 0.000 0.260 110 G HA3 0.608 4.568 3.960 -0.001 0.000 0.260 110 G C 0.094 175.069 174.900 0.125 0.000 1.226 110 G CA 0.320 45.512 45.100 0.153 0.000 0.913 110 G HN 2.115 nan 8.290 nan 0.000 0.483 111 A N -1.048 121.854 122.820 0.137 0.000 3.021 111 A HA -0.137 4.182 4.320 -0.001 0.000 0.257 111 A C 0.604 178.220 177.584 0.054 0.000 1.277 111 A CA 2.125 54.207 52.037 0.074 0.000 1.012 111 A CB -2.547 16.467 19.000 0.023 0.000 1.147 111 A HN 2.433 nan 8.150 nan 0.000 0.861 112 N N 0.157 118.916 118.700 0.099 0.000 2.502 112 N HA 0.801 5.540 4.740 -0.001 0.000 0.280 112 N C -0.244 175.349 175.510 0.138 0.000 1.223 112 N CA 0.119 53.204 53.050 0.058 0.000 0.966 112 N CB 1.390 39.871 38.487 -0.010 0.000 1.203 112 N HN 1.308 nan 8.380 nan 0.000 0.565 113 S N -2.199 113.581 115.700 0.133 0.000 2.615 113 S HA 0.309 4.778 4.470 -0.001 0.000 0.269 113 S C 0.879 175.598 174.600 0.198 0.000 1.161 113 S CA -0.777 57.539 58.200 0.194 0.000 0.817 113 S CB 0.025 63.290 63.200 0.108 0.000 1.131 113 S HN 0.660 nan 8.310 nan 0.000 0.467 114 I N -0.716 119.970 120.570 0.193 0.000 2.850 114 I HA 0.052 4.222 4.170 -0.001 0.000 0.266 114 I C 1.157 177.323 176.117 0.081 0.000 1.257 114 I CA 1.073 62.458 61.300 0.142 0.000 1.465 114 I CB -0.600 37.436 38.000 0.060 0.000 1.091 114 I HN 0.549 nan 8.210 nan 0.000 0.467 115 L N 0.943 122.204 121.223 0.064 0.000 2.591 115 L HA 0.418 4.757 4.340 -0.001 0.000 0.228 115 L C 1.064 177.958 176.870 0.041 0.000 1.133 115 L CA 0.075 54.941 54.840 0.043 0.000 0.880 115 L CB -0.365 41.714 42.059 0.033 0.000 1.033 115 L HN 0.463 nan 8.230 nan 0.000 0.450 116 A N -0.430 122.419 122.820 0.048 0.000 2.566 116 A HA 0.485 4.805 4.320 -0.001 0.000 0.291 116 A C -0.974 176.629 177.584 0.033 0.000 1.278 116 A CA -0.494 51.565 52.037 0.037 0.000 0.711 116 A CB 0.808 19.825 19.000 0.028 0.000 1.332 116 A HN 0.009 nan 8.150 nan 0.000 0.478 117 E N -0.224 119.997 120.200 0.035 0.000 2.417 117 E HA 0.179 4.529 4.350 -0.001 0.000 0.261 117 E C 0.493 177.071 176.600 -0.037 0.000 1.000 117 E CA -0.056 56.364 56.400 0.034 0.000 0.919 117 E CB 0.562 30.346 29.700 0.141 0.000 0.955 117 E HN 0.562 nan 8.360 nan 0.000 0.455 118 L N 3.975 125.144 121.223 -0.091 0.000 2.056 118 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 118 L C 1.932 178.513 176.870 -0.481 0.000 1.078 118 L CA 2.247 56.965 54.840 -0.203 0.000 0.749 118 L CB -0.483 41.484 42.059 -0.154 0.000 0.901 118 L HN 0.730 nan 8.230 nan 0.000 0.433 119 S N -1.502 113.827 115.700 -0.619 0.000 2.607 119 S HA -0.040 4.429 4.470 -0.001 0.000 0.224 119 S C 1.222 175.614 174.600 -0.346 0.000 0.969 119 S CA 0.182 57.752 58.200 -1.050 0.000 0.927 119 S CB -0.890 61.910 63.200 -0.666 0.000 0.772 119 S HN 0.463 nan 8.310 nan 0.000 0.533 120 N N 3.104 121.640 118.700 -0.272 0.000 3.027 120 N HA 0.114 4.853 4.740 -0.001 0.000 0.309 120 N C -0.718 174.641 175.510 -0.252 0.000 1.222 120 N CA 0.148 52.902 53.050 -0.493 0.000 1.187 120 N CB -0.435 37.711 38.487 -0.569 0.000 1.458 120 N HN 0.570 nan 8.380 nan 0.000 0.535 121 E N 0.020 120.158 120.200 -0.103 0.000 2.214 121 E HA 0.638 4.987 4.350 -0.001 0.000 0.274 121 E C -0.771 175.821 176.600 -0.014 0.000 0.977 121 E CA -0.869 55.537 56.400 0.009 0.000 0.827 121 E CB 1.561 31.352 29.700 0.152 0.000 1.130 121 E HN 0.425 nan 8.360 nan 0.000 0.394 122 A N 1.895 124.708 122.820 -0.011 0.000 2.387 122 A HA 0.529 4.848 4.320 -0.001 0.000 0.303 122 A C -0.583 176.990 177.584 -0.018 0.000 1.145 122 A CA -0.678 51.349 52.037 -0.017 0.000 0.801 122 A CB 1.069 20.055 19.000 -0.024 0.000 1.342 122 A HN 0.394 nan 8.150 nan 0.000 0.440 123 V N 0.720 120.620 119.914 -0.024 0.000 2.585 123 V HA 0.335 4.454 4.120 -0.001 0.000 0.296 123 V C 1.192 177.265 176.094 -0.035 0.000 1.035 123 V CA 1.083 63.362 62.300 -0.035 0.000 1.084 123 V CB 0.941 32.745 31.823 -0.032 0.000 0.953 123 V HN 1.151 nan 8.190 nan 0.000 0.483 124 A N 5.544 128.332 122.820 -0.053 0.000 2.431 124 A HA 0.609 4.929 4.320 -0.001 0.000 0.239 124 A C 0.019 177.577 177.584 -0.043 0.000 1.230 124 A CA 0.120 52.130 52.037 -0.044 0.000 0.928 124 A CB 0.067 19.032 19.000 -0.059 0.000 1.006 124 A HN 0.872 nan 8.150 nan 0.000 0.520 125 L N -2.975 118.220 121.223 -0.047 0.000 2.506 125 L HA 0.748 5.087 4.340 -0.001 0.000 0.257 125 L C -0.364 176.486 176.870 -0.033 0.000 0.964 125 L CA -0.916 53.901 54.840 -0.038 0.000 0.836 125 L CB 0.996 43.028 42.059 -0.045 0.000 1.384 125 L HN 0.075 nan 8.230 nan 0.000 0.410 126 S N 1.104 116.789 115.700 -0.025 0.000 2.601 126 S HA 0.437 4.907 4.470 -0.001 0.000 0.271 126 S C 0.986 175.572 174.600 -0.023 0.000 1.305 126 S CA -0.260 57.927 58.200 -0.022 0.000 1.022 126 S CB 1.018 64.208 63.200 -0.016 0.000 0.940 126 S HN 0.891 nan 8.310 nan 0.000 0.525 127 M N 1.331 120.919 119.600 -0.021 0.000 2.213 127 M HA -0.047 4.433 4.480 -0.001 0.000 0.263 127 M C 1.476 177.766 176.300 -0.017 0.000 1.062 127 M CA 1.800 57.088 55.300 -0.020 0.000 1.105 127 M CB -1.282 31.308 32.600 -0.018 0.000 1.385 127 M HN 0.974 nan 8.290 nan 0.000 0.417 128 D N -0.220 120.172 120.400 -0.014 0.000 2.154 128 D HA -0.267 4.373 4.640 -0.001 0.000 0.190 128 D C 1.603 177.895 176.300 -0.013 0.000 1.003 128 D CA 2.121 56.114 54.000 -0.011 0.000 0.849 128 D CB -0.252 40.542 40.800 -0.010 0.000 0.942 128 D HN 0.505 nan 8.370 nan 0.000 0.446 129 D N -1.362 119.028 120.400 -0.016 0.000 2.249 129 D HA 0.110 4.749 4.640 -0.001 0.000 0.205 129 D C 1.903 178.191 176.300 -0.021 0.000 0.962 129 D CA 1.093 55.083 54.000 -0.017 0.000 0.860 129 D CB -0.278 40.511 40.800 -0.018 0.000 0.955 129 D HN 0.279 nan 8.370 nan 0.000 0.505 130 A N -0.050 122.755 122.820 -0.025 0.000 1.877 130 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 130 A C 2.446 180.017 177.584 -0.022 0.000 1.186 130 A CA 1.469 53.489 52.037 -0.029 0.000 0.620 130 A CB -0.813 18.167 19.000 -0.033 0.000 0.822 130 A HN 0.175 nan 8.150 nan 0.000 0.443 131 V N 0.011 119.915 119.914 -0.016 0.000 2.343 131 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 131 V C 2.631 178.719 176.094 -0.009 0.000 1.051 131 V CA 2.243 64.537 62.300 -0.010 0.000 1.036 131 V CB -0.816 31.004 31.823 -0.006 0.000 0.654 131 V HN 0.669 nan 8.190 nan 0.000 0.451 132 R N -0.157 120.337 120.500 -0.010 0.000 2.105 132 R HA -0.132 4.207 4.340 -0.001 0.000 0.239 132 R C 1.952 178.245 176.300 -0.011 0.000 1.135 132 R CA 1.549 57.644 56.100 -0.009 0.000 0.967 132 R CB -0.210 30.085 30.300 -0.009 0.000 0.861 132 R HN 0.459 nan 8.270 nan 0.000 0.442 133 L N 0.738 121.951 121.223 -0.016 0.000 2.591 133 L HA 0.048 4.387 4.340 -0.001 0.000 0.228 133 L C 0.305 177.162 176.870 -0.021 0.000 1.133 133 L CA -0.031 54.797 54.840 -0.021 0.000 0.880 133 L CB -0.237 41.805 42.059 -0.028 0.000 1.033 133 L HN 0.335 nan 8.230 nan 0.000 0.450 134 N N 0.252 118.943 118.700 -0.015 0.000 2.740 134 N HA -0.180 4.559 4.740 -0.001 0.000 0.248 134 N C -0.125 175.373 175.510 -0.019 0.000 1.062 134 N CA 0.646 53.689 53.050 -0.012 0.000 0.704 134 N CB -0.990 37.492 38.487 -0.008 0.000 0.968 134 N HN 0.254 nan 8.380 nan 0.000 0.547 135 S N -0.850 114.835 115.700 -0.025 0.000 2.589 135 S HA 0.158 4.627 4.470 -0.001 0.000 0.265 135 S C 1.480 176.063 174.600 -0.027 0.000 1.342 135 S CA -0.148 58.031 58.200 -0.035 0.000 1.005 135 S CB 1.322 64.497 63.200 -0.042 0.000 0.909 135 S HN 0.463 nan 8.310 nan 0.000 0.555 136 C N 0.667 119.947 119.300 -0.034 0.000 2.611 136 C HA 0.641 5.101 4.460 -0.001 0.000 0.282 136 C C 1.182 176.159 174.990 -0.023 0.000 1.321 136 C CA 0.306 59.309 59.018 -0.026 0.000 1.747 136 C CB -1.185 26.534 27.740 -0.036 0.000 2.124 136 C HN 0.920 nan 8.230 nan 0.000 0.531 137 A N -0.140 122.660 122.820 -0.035 0.000 2.610 137 A HA 0.683 5.003 4.320 -0.001 0.000 0.291 137 A C -1.213 176.343 177.584 -0.047 0.000 1.086 137 A CA -0.173 51.846 52.037 -0.031 0.000 0.677 137 A CB 0.717 19.704 19.000 -0.023 0.000 1.278 137 A HN 0.608 nan 8.150 nan 0.000 0.414 138 V N -2.143 117.744 119.914 -0.046 0.000 2.769 138 V HA 0.994 5.113 4.120 -0.001 0.000 0.312 138 V C -0.009 176.044 176.094 -0.068 0.000 1.061 138 V CA -0.282 61.981 62.300 -0.062 0.000 0.931 138 V CB 1.162 32.950 31.823 -0.057 0.000 1.010 138 V HN 2.248 nan 8.190 nan 0.000 0.433 139 A N 2.589 125.354 122.820 -0.092 0.000 2.365 139 A HA 1.068 5.388 4.320 -0.001 0.000 0.318 139 A C -0.161 177.351 177.584 -0.120 0.000 1.091 139 A CA -0.198 51.780 52.037 -0.098 0.000 0.763 139 A CB 1.691 20.628 19.000 -0.105 0.000 1.248 139 A HN 2.440 nan 8.150 nan 0.000 0.442 140 A N 1.363 124.119 122.820 -0.107 0.000 2.572 140 A HA 0.698 5.018 4.320 -0.001 0.000 0.295 140 A C -1.118 176.395 177.584 -0.120 0.000 1.072 140 A CA -0.643 51.325 52.037 -0.115 0.000 0.691 140 A CB 1.187 20.135 19.000 -0.086 0.000 1.291 140 A HN 0.723 nan 8.150 nan 0.000 0.404 141 Q N 0.616 120.331 119.800 -0.141 0.000 2.288 141 Q HA 0.381 4.720 4.340 -0.001 0.000 0.254 141 Q C -0.406 175.429 176.000 -0.276 0.000 0.932 141 Q CA -0.216 55.426 55.803 -0.268 0.000 0.902 141 Q CB 1.878 30.350 28.738 -0.443 0.000 1.203 141 Q HN 0.623 nan 8.270 nan 0.000 0.415 142 V N 3.772 123.516 119.914 -0.282 0.000 2.547 142 V HA 0.324 4.444 4.120 -0.001 0.000 0.299 142 V C -1.386 174.549 176.094 -0.264 0.000 1.040 142 V CA -0.438 61.762 62.300 -0.166 0.000 0.913 142 V CB 0.853 32.637 31.823 -0.065 0.000 0.992 142 V HN 0.712 nan 8.190 nan 0.000 0.449 143 Y N 6.357 126.717 120.300 0.100 0.000 2.495 143 Y HA 0.469 5.018 4.550 -0.001 0.000 0.362 143 Y C 0.351 176.337 175.900 0.143 0.000 0.956 143 Y CA -1.039 57.142 58.100 0.135 0.000 1.127 143 Y CB 0.401 38.933 38.460 0.120 0.000 1.173 143 Y HN 0.376 nan 8.280 nan 0.000 0.639 144 I N 1.147 121.862 120.570 0.243 0.000 2.775 144 I HA 0.052 4.221 4.170 -0.001 0.000 0.290 144 I C 1.453 177.748 176.117 0.297 0.000 1.203 144 I CA 1.085 62.503 61.300 0.197 0.000 1.433 144 I CB 0.007 38.040 38.000 0.056 0.000 1.354 144 I HN 0.815 nan 8.210 nan 0.000 0.579 145 G N 4.458 113.382 108.800 0.206 0.000 2.199 145 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.254 145 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.254 145 G C 0.481 175.443 174.900 0.103 0.000 0.982 145 G CA 0.318 45.516 45.100 0.162 0.000 0.632 145 G HN 0.596 nan 8.290 nan 0.000 0.529 146 S N -0.813 114.966 115.700 0.131 0.000 2.745 146 S HA 0.520 4.989 4.470 -0.001 0.000 0.292 146 S C 1.159 175.757 174.600 -0.002 0.000 1.133 146 S CA 0.225 58.463 58.200 0.065 0.000 0.998 146 S CB 1.905 65.153 63.200 0.081 0.000 1.087 146 S HN 0.381 nan 8.310 nan 0.000 0.551 147 E N -0.259 119.887 120.200 -0.090 0.000 2.118 147 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 147 E C -0.182 176.188 176.600 -0.384 0.000 0.992 147 E CA 1.546 57.783 56.400 -0.272 0.000 0.804 147 E CB -0.037 29.421 29.700 -0.402 0.000 0.741 147 E HN 0.679 nan 8.360 nan 0.000 0.458 148 Y N 0.324 120.628 120.300 0.006 0.000 2.774 148 Y HA 0.177 4.726 4.550 -0.001 0.000 0.305 148 Y C 1.364 177.327 175.900 0.105 0.000 1.067 148 Y CA -0.263 57.864 58.100 0.045 0.000 1.304 148 Y CB 0.132 38.595 38.460 0.005 0.000 1.209 148 Y HN 0.107 nan 8.280 nan 0.000 0.543 149 E N 0.288 120.610 120.200 0.204 0.000 2.065 149 E HA -0.383 3.966 4.350 -0.001 0.000 0.201 149 E C 1.700 178.423 176.600 0.205 0.000 1.016 149 E CA 2.179 58.706 56.400 0.211 0.000 0.818 149 E CB -0.043 29.751 29.700 0.156 0.000 0.749 149 E HN 0.699 nan 8.360 nan 0.000 0.453 150 H N 0.020 119.151 119.070 0.102 0.000 2.290 150 H HA -0.168 4.387 4.556 -0.001 0.000 0.298 150 H C 2.169 177.557 175.328 0.099 0.000 1.087 150 H CA 2.440 58.537 56.048 0.083 0.000 1.291 150 H CB -0.260 29.540 29.762 0.063 0.000 1.369 150 H HN 0.117 nan 8.280 nan 0.000 0.492 151 Q N 0.374 120.272 119.800 0.164 0.000 2.135 151 Q HA -0.141 4.198 4.340 -0.001 0.000 0.204 151 Q C 2.555 178.582 176.000 0.044 0.000 0.981 151 Q CA 2.028 57.877 55.803 0.076 0.000 0.856 151 Q CB -0.546 28.287 28.738 0.157 0.000 0.902 151 Q HN 0.603 nan 8.270 nan 0.000 0.425 152 S N -0.819 114.953 115.700 0.120 0.000 2.383 152 S HA -0.110 4.359 4.470 -0.001 0.000 0.227 152 S C 1.975 176.594 174.600 0.033 0.000 1.026 152 S CA 1.200 59.473 58.200 0.122 0.000 0.981 152 S CB -0.575 62.781 63.200 0.261 0.000 0.818 152 S HN 0.468 nan 8.310 nan 0.000 0.472 153 I N 1.661 122.234 120.570 0.004 0.000 2.252 153 I HA -0.122 4.048 4.170 -0.001 0.000 0.245 153 I C 2.655 178.727 176.117 -0.075 0.000 1.102 153 I CA 1.194 62.472 61.300 -0.037 0.000 1.385 153 I CB -0.326 37.651 38.000 -0.038 0.000 1.064 153 I HN 0.264 nan 8.210 nan 0.000 0.414 154 K N 0.810 121.131 120.400 -0.131 0.000 2.103 154 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 154 K C 1.868 178.430 176.600 -0.064 0.000 1.048 154 K CA 1.356 57.570 56.287 -0.122 0.000 0.930 154 K CB -0.273 32.130 32.500 -0.160 0.000 0.716 154 K HN 0.298 nan 8.250 nan 0.000 0.444 155 N N 1.146 119.820 118.700 -0.043 0.000 2.069 155 N HA -0.159 4.581 4.740 -0.001 0.000 0.191 155 N C 1.688 177.176 175.510 -0.037 0.000 1.031 155 N CA 1.107 54.139 53.050 -0.031 0.000 0.852 155 N CB -0.217 38.260 38.487 -0.017 0.000 1.018 155 N HN 0.102 nan 8.380 nan 0.000 0.423 156 I N 1.187 121.734 120.570 -0.039 0.000 2.226 156 I HA -0.160 4.010 4.170 -0.001 0.000 0.245 156 I C 2.223 178.318 176.117 -0.037 0.000 1.100 156 I CA 0.711 61.988 61.300 -0.039 0.000 1.374 156 I CB -0.914 37.063 38.000 -0.039 0.000 1.057 156 I HN 0.079 nan 8.210 nan 0.000 0.413 157 I N 0.388 120.935 120.570 -0.040 0.000 2.208 157 I HA -0.355 3.815 4.170 -0.001 0.000 0.245 157 I C 2.740 178.839 176.117 -0.030 0.000 1.097 157 I CA 1.433 62.712 61.300 -0.035 0.000 1.363 157 I CB -0.323 37.651 38.000 -0.042 0.000 1.051 157 I HN 0.341 nan 8.210 nan 0.000 0.413 158 Q N 0.897 120.678 119.800 -0.032 0.000 2.084 158 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 158 Q C 2.368 178.353 176.000 -0.026 0.000 0.978 158 Q CA 1.533 57.320 55.803 -0.027 0.000 0.844 158 Q CB 0.003 28.725 28.738 -0.027 0.000 0.898 158 Q HN 0.505 nan 8.270 nan 0.000 0.426 159 L N -0.289 120.916 121.223 -0.030 0.000 2.056 159 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 159 L C 2.430 179.284 176.870 -0.026 0.000 1.078 159 L CA 0.701 55.523 54.840 -0.030 0.000 0.749 159 L CB -0.403 41.634 42.059 -0.037 0.000 0.901 159 L HN 0.116 nan 8.230 nan 0.000 0.433 160 V N -0.204 119.695 119.914 -0.025 0.000 2.287 160 V HA -0.327 3.793 4.120 -0.001 0.000 0.248 160 V C 2.180 178.264 176.094 -0.017 0.000 1.053 160 V CA 2.007 64.295 62.300 -0.021 0.000 1.027 160 V CB -0.560 31.250 31.823 -0.021 0.000 0.646 160 V HN 0.429 nan 8.190 nan 0.000 0.447 161 D N 0.396 120.785 120.400 -0.017 0.000 2.116 161 D HA -0.180 4.460 4.640 -0.001 0.000 0.193 161 D C 2.189 178.482 176.300 -0.013 0.000 0.998 161 D CA 1.940 55.931 54.000 -0.014 0.000 0.836 161 D CB -0.374 40.418 40.800 -0.014 0.000 0.951 161 D HN 0.458 nan 8.370 nan 0.000 0.449 162 A N 0.368 123.179 122.820 -0.015 0.000 1.929 162 A HA 0.057 4.377 4.320 -0.001 0.000 0.216 162 A C 2.356 179.932 177.584 -0.012 0.000 1.176 162 A CA 1.869 53.898 52.037 -0.013 0.000 0.628 162 A CB -0.895 18.096 19.000 -0.015 0.000 0.816 162 A HN 0.302 nan 8.150 nan 0.000 0.444 163 G N -0.796 107.995 108.800 -0.014 0.000 2.422 163 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.218 163 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.218 163 G C 1.449 176.344 174.900 -0.009 0.000 1.146 163 G CA 1.207 46.299 45.100 -0.013 0.000 0.769 163 G HN 0.341 nan 8.290 nan 0.000 0.547 164 M N 0.543 120.137 119.600 -0.009 0.000 2.296 164 M HA 0.059 4.538 4.480 -0.001 0.000 0.265 164 M C 2.254 178.551 176.300 -0.004 0.000 1.064 164 M CA 0.859 56.155 55.300 -0.007 0.000 1.109 164 M CB -0.669 31.926 32.600 -0.008 0.000 1.396 164 M HN 0.227 nan 8.290 nan 0.000 0.430 165 K N -0.689 119.709 120.400 -0.004 0.000 2.283 165 K HA -0.038 4.282 4.320 -0.001 0.000 0.202 165 K C 1.618 178.218 176.600 0.000 0.000 1.048 165 K CA 0.817 57.103 56.287 -0.002 0.000 0.948 165 K CB 0.275 32.773 32.500 -0.004 0.000 0.742 165 K HN 0.165 nan 8.250 nan 0.000 0.458 166 V N -0.854 119.060 119.914 0.001 0.000 3.411 166 V HA 0.131 4.251 4.120 -0.001 0.000 0.287 166 V C 0.668 176.768 176.094 0.010 0.000 1.543 166 V CA 0.635 62.938 62.300 0.004 0.000 1.028 166 V CB 1.121 32.944 31.823 -0.000 0.000 0.840 166 V HN 0.488 nan 8.190 nan 0.000 0.435 167 G N 1.236 110.041 108.800 0.008 0.000 2.136 167 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.242 167 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.242 167 G C -0.040 174.862 174.900 0.003 0.000 0.989 167 G CA 0.511 45.618 45.100 0.011 0.000 0.682 167 G HN 0.415 nan 8.290 nan 0.000 0.522 168 M N 1.770 121.369 119.600 -0.002 0.000 2.113 168 M HA 0.608 5.087 4.480 -0.001 0.000 0.352 168 M C -2.277 174.018 176.300 -0.007 0.000 1.170 168 M CA -2.859 52.438 55.300 -0.006 0.000 1.053 168 M CB 1.136 33.730 32.600 -0.010 0.000 1.601 168 M HN -0.051 nan 8.290 nan 0.000 0.459 169 P HA 0.235 nan 4.420 nan 0.000 0.271 169 P C -1.097 176.201 177.300 -0.004 0.000 1.218 169 P CA -0.223 62.879 63.100 0.004 0.000 0.780 169 P CB 0.492 32.208 31.700 0.026 0.000 0.901 170 T N 2.947 117.497 114.554 -0.006 0.000 2.823 170 T HA 0.536 4.885 4.350 -0.001 0.000 0.279 170 T C -0.106 174.586 174.700 -0.012 0.000 0.998 170 T CA -0.417 61.672 62.100 -0.017 0.000 0.994 170 T CB 0.629 69.482 68.868 -0.024 0.000 0.960 170 T HN 0.354 nan 8.240 nan 0.000 0.448 171 M N 3.418 123.005 119.600 -0.022 0.000 2.149 171 M HA 0.673 5.153 4.480 -0.001 0.000 0.342 171 M C -0.582 175.694 176.300 -0.041 0.000 1.068 171 M CA -0.731 54.556 55.300 -0.020 0.000 0.991 171 M CB 0.610 33.198 32.600 -0.020 0.000 1.596 171 M HN 0.685 nan 8.290 nan 0.000 0.439 172 A N 5.132 127.929 122.820 -0.039 0.000 2.289 172 A HA 0.640 4.959 4.320 -0.001 0.000 0.298 172 A C -0.897 176.650 177.584 -0.062 0.000 1.208 172 A CA -0.614 51.391 52.037 -0.054 0.000 0.845 172 A CB 0.606 19.578 19.000 -0.047 0.000 1.125 172 A HN 0.672 nan 8.150 nan 0.000 0.517 173 V N 3.002 122.866 119.914 -0.084 0.000 2.370 173 V HA 0.345 4.464 4.120 -0.001 0.000 0.283 173 V C 0.730 176.772 176.094 -0.088 0.000 1.023 173 V CA -0.187 62.058 62.300 -0.091 0.000 0.857 173 V CB 1.444 33.208 31.823 -0.098 0.000 0.985 173 V HN 0.991 nan 8.190 nan 0.000 0.443 174 T N 1.926 116.468 114.554 -0.019 0.000 2.848 174 T HA 0.420 4.769 4.350 -0.001 0.000 0.283 174 T C 0.552 175.370 174.700 0.197 0.000 0.919 174 T CA -0.153 62.004 62.100 0.095 0.000 1.071 174 T CB 0.269 69.287 68.868 0.250 0.000 0.912 174 T HN 0.841 nan 8.240 nan 0.000 0.570 175 G N 2.583 111.368 108.800 -0.026 0.000 2.420 175 G HA2 0.547 4.507 3.960 -0.001 0.000 0.284 175 G HA3 0.547 4.507 3.960 -0.001 0.000 0.284 175 G C -0.306 174.774 174.900 0.300 0.000 1.177 175 G CA -0.714 44.404 45.100 0.030 0.000 0.841 175 G HN 0.774 nan 8.290 nan 0.000 0.527 182 R N 4.329 124.684 120.500 -0.241 0.000 4.231 182 R HA 0.360 4.699 4.340 -0.001 0.000 0.250 182 R C -0.337 175.942 176.300 -0.035 0.000 1.600 182 R CA -0.335 55.643 56.100 -0.204 0.000 1.523 182 R CB -0.054 30.247 30.300 0.002 0.000 1.422 182 R HN 0.814 nan 8.270 nan 0.000 0.759 183 D N -1.367 118.973 120.400 -0.100 0.000 2.506 183 D HA -0.034 4.606 4.640 -0.001 0.000 0.254 183 D C 0.666 177.044 176.300 0.130 0.000 1.089 183 D CA -0.764 53.265 54.000 0.049 0.000 1.050 183 D CB 0.777 41.586 40.800 0.016 0.000 1.221 183 D HN -0.082 nan 8.370 nan 0.000 0.589 184 Q N 0.299 120.189 119.800 0.149 0.000 2.096 184 Q HA -0.221 4.118 4.340 -0.001 0.000 0.204 184 Q C 1.975 178.039 176.000 0.108 0.000 0.982 184 Q CA 1.839 57.741 55.803 0.164 0.000 0.850 184 Q CB -0.078 28.718 28.738 0.097 0.000 0.901 184 Q HN 0.704 nan 8.270 nan 0.000 0.422 185 R N -1.114 119.424 120.500 0.063 0.000 2.115 185 R HA -0.161 4.178 4.340 -0.001 0.000 0.230 185 R C 2.216 178.529 176.300 0.021 0.000 1.111 185 R CA 1.416 57.536 56.100 0.034 0.000 0.976 185 R CB -1.037 29.279 30.300 0.026 0.000 0.870 185 R HN 0.279 nan 8.270 nan 0.000 0.445 186 Y N 1.157 121.385 120.300 -0.119 0.000 2.133 186 Y HA -0.098 4.451 4.550 -0.001 0.000 0.287 186 Y C 1.633 177.432 175.900 -0.168 0.000 1.134 186 Y CA 1.329 59.305 58.100 -0.206 0.000 1.133 186 Y CB -0.257 37.973 38.460 -0.384 0.000 0.987 186 Y HN -0.085 nan 8.280 nan 0.000 0.502 187 F N -0.257 119.680 119.950 -0.022 0.000 2.234 187 F HA -0.139 4.388 4.527 -0.001 0.000 0.299 187 F C 2.718 178.429 175.800 -0.148 0.000 1.087 187 F CA 1.444 59.382 58.000 -0.103 0.000 1.340 187 F CB -1.133 37.920 39.000 0.088 0.000 1.031 187 F HN -0.009 nan 8.300 nan 0.000 0.500 188 S N 0.294 116.026 115.700 0.054 0.000 2.356 188 S HA -0.185 4.285 4.470 -0.001 0.000 0.223 188 S C 2.087 176.644 174.600 -0.071 0.000 1.032 188 S CA 1.207 59.396 58.200 -0.017 0.000 1.005 188 S CB -0.633 62.557 63.200 -0.017 0.000 0.867 188 S HN 0.291 nan 8.310 nan 0.000 0.449 189 L N 1.768 122.917 121.223 -0.124 0.000 1.989 189 L HA -0.088 4.252 4.340 -0.001 0.000 0.211 189 L C 2.348 179.114 176.870 -0.172 0.000 1.071 189 L CA 2.231 56.984 54.840 -0.146 0.000 0.749 189 L CB -1.066 40.890 42.059 -0.171 0.000 0.890 189 L HN 0.252 nan 8.230 nan 0.000 0.431 190 A N -1.212 121.432 122.820 -0.293 0.000 1.877 190 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 190 A C 2.362 179.893 177.584 -0.089 0.000 1.186 190 A CA 2.571 54.476 52.037 -0.220 0.000 0.620 190 A CB -1.446 17.366 19.000 -0.314 0.000 0.822 190 A HN 0.654 nan 8.150 nan 0.000 0.443 191 T N -1.858 112.666 114.554 -0.050 0.000 2.708 191 T HA -0.204 4.146 4.350 -0.001 0.000 0.266 191 T C 1.997 176.667 174.700 -0.050 0.000 1.037 191 T CA 1.612 63.690 62.100 -0.037 0.000 1.146 191 T CB -0.325 68.522 68.868 -0.035 0.000 0.865 191 T HN 0.365 nan 8.240 nan 0.000 0.435 192 R N 1.461 121.928 120.500 -0.056 0.000 2.073 192 R HA 0.140 4.479 4.340 -0.001 0.000 0.234 192 R C 2.412 178.685 176.300 -0.044 0.000 1.134 192 R CA 1.430 57.499 56.100 -0.051 0.000 0.952 192 R CB -1.156 29.114 30.300 -0.050 0.000 0.850 192 R HN 0.595 nan 8.270 nan 0.000 0.433 193 I N 0.323 120.865 120.570 -0.047 0.000 2.208 193 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 193 I C 2.246 178.343 176.117 -0.033 0.000 1.097 193 I CA 1.526 62.804 61.300 -0.037 0.000 1.363 193 I CB -0.471 37.508 38.000 -0.036 0.000 1.051 193 I HN 0.336 nan 8.210 nan 0.000 0.413 194 A N 0.529 123.327 122.820 -0.037 0.000 1.930 194 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 194 A C 2.512 180.076 177.584 -0.033 0.000 1.175 194 A CA 1.686 53.702 52.037 -0.035 0.000 0.627 194 A CB -0.652 18.326 19.000 -0.037 0.000 0.815 194 A HN 0.441 nan 8.150 nan 0.000 0.443 195 A N -0.461 122.337 122.820 -0.036 0.000 1.929 195 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 195 A C 1.936 179.502 177.584 -0.030 0.000 1.176 195 A CA 1.835 53.851 52.037 -0.035 0.000 0.628 195 A CB -0.395 18.580 19.000 -0.041 0.000 0.816 195 A HN 0.534 nan 8.150 nan 0.000 0.444 196 E N -0.813 119.370 120.200 -0.029 0.000 2.150 196 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 196 E C 1.870 178.458 176.600 -0.021 0.000 0.985 196 E CA 1.186 57.571 56.400 -0.025 0.000 0.814 196 E CB -0.147 29.539 29.700 -0.024 0.000 0.752 196 E HN 0.407 nan 8.360 nan 0.000 0.466 197 M N -1.441 118.145 119.600 -0.023 0.000 2.394 197 M HA 0.137 4.616 4.480 -0.001 0.000 0.264 197 M C 1.461 177.748 176.300 -0.022 0.000 1.073 197 M CA 1.437 56.724 55.300 -0.022 0.000 1.111 197 M CB 0.097 32.682 32.600 -0.025 0.000 1.401 197 M HN 0.363 nan 8.290 nan 0.000 0.448 198 G N -0.870 107.916 108.800 -0.023 0.000 2.273 198 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.162 198 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.162 198 G C 0.272 175.159 174.900 -0.021 0.000 1.006 198 G CA -0.099 44.988 45.100 -0.021 0.000 0.704 198 G HN 0.715 nan 8.290 nan 0.000 0.487 199 A N 0.101 122.907 122.820 -0.023 0.000 2.511 199 A HA 0.562 4.881 4.320 -0.001 0.000 0.242 199 A C 1.226 178.801 177.584 -0.016 0.000 1.069 199 A CA 1.204 53.228 52.037 -0.021 0.000 0.763 199 A CB 0.389 19.374 19.000 -0.025 0.000 1.001 199 A HN 0.359 nan 8.150 nan 0.000 0.498 200 Q N 0.769 120.566 119.800 -0.005 0.000 2.354 200 Q HA 0.282 4.622 4.340 -0.001 0.000 0.203 200 Q C -0.212 175.794 176.000 0.010 0.000 0.933 200 Q CA 1.047 56.851 55.803 0.002 0.000 0.901 200 Q CB 0.130 28.878 28.738 0.016 0.000 1.007 200 Q HN 0.778 nan 8.270 nan 0.000 0.495 201 I N 0.345 120.932 120.570 0.028 0.000 2.647 201 I HA 0.345 4.515 4.170 -0.001 0.000 0.295 201 I C -0.963 175.166 176.117 0.019 0.000 1.078 201 I CA -0.993 60.340 61.300 0.056 0.000 1.048 201 I CB 2.250 40.337 38.000 0.145 0.000 1.239 201 I HN -0.118 nan 8.210 nan 0.000 0.421 202 I N 4.624 125.201 120.570 0.011 0.000 2.436 202 I HA 0.380 4.550 4.170 -0.001 0.000 0.289 202 I C -0.327 175.781 176.117 -0.014 0.000 1.010 202 I CA -0.652 60.639 61.300 -0.015 0.000 1.098 202 I CB 1.765 39.745 38.000 -0.033 0.000 1.266 202 I HN 0.565 nan 8.210 nan 0.000 0.434 203 K N 4.188 124.562 120.400 -0.043 0.000 2.206 203 K HA 0.625 4.945 4.320 -0.001 0.000 0.264 203 K C -0.682 175.834 176.600 -0.139 0.000 0.967 203 K CA -0.040 56.198 56.287 -0.081 0.000 0.844 203 K CB 1.936 34.377 32.500 -0.099 0.000 1.099 203 K HN 0.794 nan 8.250 nan 0.000 0.441 204 T N 1.857 116.298 114.554 -0.188 0.000 2.618 204 T HA 0.444 4.793 4.350 -0.001 0.000 0.286 204 T C -1.602 172.817 174.700 -0.469 0.000 1.027 204 T CA -0.487 61.437 62.100 -0.294 0.000 1.063 204 T CB 0.345 69.088 68.868 -0.209 0.000 1.440 204 T HN 0.404 nan 8.240 nan 0.000 0.505 205 Y N 0.201 120.242 120.300 -0.432 0.000 2.457 205 Y HA 0.584 5.133 4.550 -0.001 0.000 0.333 205 Y C -0.296 175.497 175.900 -0.179 0.000 1.119 205 Y CA -0.733 57.206 58.100 -0.267 0.000 1.143 205 Y CB 0.911 39.217 38.460 -0.257 0.000 1.230 205 Y HN 0.618 nan 8.280 nan 0.000 0.469 206 Y N 1.261 121.522 120.300 -0.065 0.000 2.397 206 Y HA 0.478 5.027 4.550 -0.001 0.000 0.335 206 Y C -0.801 175.082 175.900 -0.028 0.000 1.213 206 Y CA -0.442 57.482 58.100 -0.294 0.000 1.391 206 Y CB 0.573 38.778 38.460 -0.425 0.000 1.293 206 Y HN 0.337 nan 8.280 nan 0.000 0.557 207 V N 6.293 125.645 119.914 -0.937 0.000 2.656 207 V HA 0.171 4.290 4.120 -0.001 0.000 0.307 207 V C 0.511 176.153 176.094 -0.754 0.000 1.051 207 V CA -0.827 61.192 62.300 -0.469 0.000 0.893 207 V CB 1.870 33.708 31.823 0.024 0.000 0.999 207 V HN 0.863 nan 8.190 nan 0.000 0.426 208 E N 2.717 122.754 120.200 -0.271 0.000 2.114 208 E HA -0.186 4.164 4.350 -0.001 0.000 0.199 208 E C 0.486 177.062 176.600 -0.040 0.000 1.008 208 E CA 1.409 57.763 56.400 -0.076 0.000 0.810 208 E CB -0.056 29.657 29.700 0.023 0.000 0.739 208 E HN 0.780 nan 8.360 nan 0.000 0.456 209 K N -2.500 117.880 120.400 -0.033 0.000 2.468 209 K HA 0.577 4.897 4.320 -0.001 0.000 0.252 209 K C 0.489 177.113 176.600 0.040 0.000 0.932 209 K CA -0.262 56.039 56.287 0.023 0.000 0.794 209 K CB 2.232 34.754 32.500 0.037 0.000 1.241 209 K HN 0.009 nan 8.250 nan 0.000 0.428 210 G N 1.816 110.655 108.800 0.064 0.000 2.176 210 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.232 210 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.232 210 G C 0.378 175.321 174.900 0.071 0.000 0.986 210 G CA 0.193 45.329 45.100 0.060 0.000 0.643 210 G HN 0.663 nan 8.290 nan 0.000 0.522 211 F N 1.849 121.764 119.950 -0.059 0.000 2.154 211 F HA -0.082 4.444 4.527 -0.001 0.000 0.301 211 F C 2.433 178.235 175.800 0.003 0.000 1.087 211 F CA 2.625 60.592 58.000 -0.055 0.000 1.274 211 F CB -0.019 38.907 39.000 -0.124 0.000 1.009 211 F HN 0.444 nan 8.300 nan 0.000 0.485 212 E N -0.201 120.038 120.200 0.065 0.000 2.130 212 E HA -0.279 4.070 4.350 -0.001 0.000 0.196 212 E C 2.215 178.747 176.600 -0.113 0.000 0.998 212 E CA 1.579 57.968 56.400 -0.018 0.000 0.806 212 E CB -0.277 29.447 29.700 0.041 0.000 0.738 212 E HN 0.507 nan 8.360 nan 0.000 0.459 213 R N 0.255 120.699 120.500 -0.094 0.000 2.119 213 R HA 0.034 4.373 4.340 -0.001 0.000 0.222 213 R C 2.415 178.632 176.300 -0.137 0.000 1.088 213 R CA 0.572 56.621 56.100 -0.086 0.000 0.984 213 R CB -0.097 30.180 30.300 -0.039 0.000 0.884 213 R HN 0.158 nan 8.270 nan 0.000 0.447 214 I N 0.044 120.484 120.570 -0.218 0.000 2.179 214 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 214 I C 2.080 178.010 176.117 -0.312 0.000 1.088 214 I CA 1.258 62.401 61.300 -0.262 0.000 1.357 214 I CB -0.334 37.443 38.000 -0.371 0.000 1.051 214 I HN -0.021 nan 8.210 nan 0.000 0.409 215 V N 1.150 120.797 119.914 -0.444 0.000 2.261 215 V HA -0.316 3.804 4.120 -0.001 0.000 0.246 215 V C 2.754 178.738 176.094 -0.184 0.000 1.047 215 V CA 2.152 64.258 62.300 -0.323 0.000 1.015 215 V CB -1.037 30.599 31.823 -0.313 0.000 0.642 215 V HN 0.510 nan 8.190 nan 0.000 0.446 216 A N 0.368 123.099 122.820 -0.149 0.000 1.940 216 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 216 A C 2.295 179.827 177.584 -0.087 0.000 1.176 216 A CA 1.946 53.924 52.037 -0.098 0.000 0.631 216 A CB -1.095 17.860 19.000 -0.075 0.000 0.814 216 A HN 0.581 nan 8.150 nan 0.000 0.446 217 G N -2.006 106.738 108.800 -0.093 0.000 2.744 217 G HA2 0.120 4.080 3.960 -0.001 0.000 0.211 217 G HA3 0.120 4.080 3.960 -0.001 0.000 0.211 217 G C 0.516 175.371 174.900 -0.075 0.000 1.143 217 G CA 0.831 45.886 45.100 -0.074 0.000 0.788 217 G HN 0.563 nan 8.290 nan 0.000 0.534 218 C N 1.758 121.003 119.300 -0.092 0.000 2.264 218 C HA 0.628 5.088 4.460 -0.001 0.000 0.324 218 C C -1.471 173.470 174.990 -0.082 0.000 1.267 218 C CA -2.162 56.804 59.018 -0.086 0.000 1.618 218 C CB 1.554 29.232 27.740 -0.103 0.000 2.278 218 C HN 0.172 nan 8.230 nan 0.000 0.499 219 P HA 0.073 nan 4.420 nan 0.000 0.253 219 P C 0.028 177.285 177.300 -0.072 0.000 1.260 219 P CA 0.682 63.743 63.100 -0.064 0.000 0.800 219 P CB -0.246 31.424 31.700 -0.049 0.000 1.162 220 V N -5.600 114.266 119.914 -0.080 0.000 3.141 220 V HA 0.740 4.860 4.120 -0.001 0.000 0.312 220 V C -3.098 172.923 176.094 -0.122 0.000 1.157 220 V CA -3.397 58.846 62.300 -0.094 0.000 1.041 220 V CB 1.315 33.098 31.823 -0.068 0.000 1.071 220 V HN -0.367 nan 8.190 nan 0.000 0.441 221 P HA 0.347 nan 4.420 nan 0.000 0.266 221 P C -0.691 176.556 177.300 -0.087 0.000 1.195 221 P CA 0.374 63.339 63.100 -0.226 0.000 0.768 221 P CB 0.241 31.624 31.700 -0.527 0.000 0.838 222 I N 2.665 123.205 120.570 -0.049 0.000 2.404 222 I HA 0.343 4.513 4.170 -0.001 0.000 0.293 222 I C -0.296 175.872 176.117 0.086 0.000 0.992 222 I CA -0.946 60.360 61.300 0.010 0.000 1.149 222 I CB 2.003 39.987 38.000 -0.027 0.000 1.315 222 I HN -0.013 nan 8.210 nan 0.000 0.446 223 V N 6.554 126.520 119.914 0.087 0.000 2.680 223 V HA 0.473 4.593 4.120 -0.001 0.000 0.309 223 V C -0.191 175.918 176.094 0.026 0.000 1.052 223 V CA -0.673 61.675 62.300 0.081 0.000 0.908 223 V CB 2.370 34.240 31.823 0.079 0.000 1.001 223 V HN 0.573 nan 8.190 nan 0.000 0.431 224 I N 2.000 122.576 120.570 0.010 0.000 2.437 224 I HA 0.920 5.089 4.170 -0.001 0.000 0.298 224 I C 0.298 176.349 176.117 -0.111 0.000 0.984 224 I CA -0.318 60.952 61.300 -0.050 0.000 1.214 224 I CB 1.594 39.570 38.000 -0.040 0.000 1.365 224 I HN 0.606 nan 8.210 nan 0.000 0.469 225 A N 3.993 126.674 122.820 -0.231 0.000 2.322 225 A HA 0.591 4.911 4.320 -0.001 0.000 0.269 225 A C 1.255 178.815 177.584 -0.040 0.000 1.094 225 A CA 0.007 51.923 52.037 -0.202 0.000 0.807 225 A CB 0.586 19.302 19.000 -0.473 0.000 1.047 225 A HN 1.062 nan 8.150 nan 0.000 0.487 226 G N 0.585 109.402 108.800 0.029 0.000 2.421 226 G HA2 0.407 4.366 3.960 -0.001 0.000 0.217 226 G HA3 0.407 4.366 3.960 -0.001 0.000 0.217 226 G C 1.156 176.129 174.900 0.122 0.000 1.143 226 G CA 0.958 46.089 45.100 0.052 0.000 0.784 226 G HN 2.300 nan 8.290 nan 0.000 0.541 227 G N 0.129 109.064 108.800 0.224 0.000 2.750 227 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.228 227 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.228 227 G C 0.147 175.124 174.900 0.128 0.000 1.367 227 G CA 0.055 45.303 45.100 0.247 0.000 0.871 227 G HN 1.073 nan 8.290 nan 0.000 0.560 228 K N -0.171 120.286 120.400 0.095 0.000 2.397 228 K HA 0.460 4.779 4.320 -0.001 0.000 0.265 228 K C 0.478 177.082 176.600 0.007 0.000 0.982 228 K CA 0.175 56.490 56.287 0.047 0.000 0.931 228 K CB 0.457 32.982 32.500 0.041 0.000 0.943 228 K HN 0.584 nan 8.250 nan 0.000 0.501 229 K N 2.187 122.574 120.400 -0.021 0.000 2.472 229 K HA 0.061 4.381 4.320 -0.001 0.000 0.280 229 K C -0.981 175.601 176.600 -0.030 0.000 1.028 229 K CA 0.454 56.712 56.287 -0.048 0.000 1.045 229 K CB -0.095 32.373 32.500 -0.054 0.000 0.902 229 K HN 0.607 nan 8.250 nan 0.000 0.478 230 L N 6.036 127.235 121.223 -0.040 0.000 2.286 230 L HA 0.564 4.904 4.340 -0.001 0.000 0.265 230 L C -2.046 174.798 176.870 -0.042 0.000 1.012 230 L CA -2.864 51.955 54.840 -0.035 0.000 0.818 230 L CB 1.791 43.829 42.059 -0.035 0.000 1.337 230 L HN 0.563 nan 8.230 nan 0.000 0.438 231 P HA 0.055 nan 4.420 nan 0.000 0.268 231 P C -0.155 177.104 177.300 -0.069 0.000 1.204 231 P CA -0.020 63.059 63.100 -0.035 0.000 0.768 231 P CB 0.686 32.363 31.700 -0.039 0.000 0.842 232 E N 2.031 122.193 120.200 -0.063 0.000 2.136 232 E HA -0.261 4.089 4.350 -0.001 0.000 0.202 232 E C 1.883 178.406 176.600 -0.129 0.000 1.019 232 E CA 1.567 57.876 56.400 -0.152 0.000 0.819 232 E CB -0.295 29.186 29.700 -0.365 0.000 0.739 232 E HN 0.378 nan 8.360 nan 0.000 0.458 233 R N 0.380 120.761 120.500 -0.198 0.000 2.092 233 R HA -0.115 4.224 4.340 -0.001 0.000 0.231 233 R C 1.903 178.068 176.300 -0.226 0.000 1.119 233 R CA 1.381 57.248 56.100 -0.388 0.000 0.970 233 R CB 0.036 29.772 30.300 -0.939 0.000 0.864 233 R HN 0.233 nan 8.270 nan 0.000 0.440 234 E N -0.246 119.850 120.200 -0.173 0.000 2.072 234 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 234 E C 1.923 178.466 176.600 -0.095 0.000 0.985 234 E CA 0.991 57.320 56.400 -0.117 0.000 0.801 234 E CB -0.051 29.598 29.700 -0.085 0.000 0.750 234 E HN 0.405 nan 8.360 nan 0.000 0.452 235 A N 1.232 123.995 122.820 -0.094 0.000 1.908 235 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 235 A C 2.173 179.706 177.584 -0.085 0.000 1.181 235 A CA 1.185 53.170 52.037 -0.087 0.000 0.627 235 A CB -0.680 18.264 19.000 -0.092 0.000 0.818 235 A HN 0.149 nan 8.150 nan 0.000 0.445 236 L N -0.930 120.248 121.223 -0.075 0.000 2.141 236 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 236 L C 2.681 179.545 176.870 -0.009 0.000 1.094 236 L CA 1.120 55.941 54.840 -0.031 0.000 0.763 236 L CB -0.526 41.536 42.059 0.005 0.000 0.908 236 L HN 0.365 nan 8.230 nan 0.000 0.437 237 E N 0.143 120.313 120.200 -0.051 0.000 2.051 237 E HA -0.277 4.072 4.350 -0.001 0.000 0.192 237 E C 2.143 178.707 176.600 -0.060 0.000 0.991 237 E CA 1.456 57.834 56.400 -0.036 0.000 0.799 237 E CB -0.181 29.471 29.700 -0.079 0.000 0.748 237 E HN 0.437 nan 8.360 nan 0.000 0.449 238 M N 0.126 119.634 119.600 -0.154 0.000 2.082 238 M HA -0.237 4.242 4.480 -0.001 0.000 0.258 238 M C 2.444 178.505 176.300 -0.398 0.000 1.069 238 M CA 1.706 56.796 55.300 -0.349 0.000 1.102 238 M CB -0.238 32.223 32.600 -0.231 0.000 1.336 238 M HN 0.194 nan 8.290 nan 0.000 0.404 239 C N -0.581 118.598 119.300 -0.202 0.000 2.413 239 C HA -0.222 4.238 4.460 -0.001 0.000 0.277 239 C C 2.253 177.151 174.990 -0.152 0.000 1.228 239 C CA 1.031 59.947 59.018 -0.170 0.000 1.731 239 C CB -1.688 26.003 27.740 -0.082 0.000 2.042 239 C HN 0.894 nan 8.230 nan 0.000 0.468 240 W N 1.291 122.474 121.300 -0.195 0.000 2.317 240 W HA -0.215 4.445 4.660 -0.001 0.000 0.318 240 W C 2.571 178.993 176.519 -0.162 0.000 1.227 240 W CA 1.811 59.071 57.345 -0.141 0.000 1.269 240 W CB -0.364 29.036 29.460 -0.101 0.000 1.155 240 W HN 0.306 nan 8.180 nan 0.000 0.484 241 Q N 0.152 119.971 119.800 0.031 0.000 2.030 241 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 241 Q C 2.389 178.203 176.000 -0.311 0.000 0.986 241 Q CA 2.114 57.844 55.803 -0.122 0.000 0.843 241 Q CB -1.555 27.059 28.738 -0.207 0.000 0.904 241 Q HN 0.452 nan 8.270 nan 0.000 0.420 242 A N 1.209 123.714 122.820 -0.525 0.000 1.883 242 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 242 A C 2.100 179.609 177.584 -0.124 0.000 1.186 242 A CA 1.426 53.237 52.037 -0.377 0.000 0.624 242 A CB -0.552 18.163 19.000 -0.474 0.000 0.822 242 A HN 0.267 nan 8.150 nan 0.000 0.444 243 I N 0.299 120.724 120.570 -0.243 0.000 2.179 243 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 243 I C 2.159 178.099 176.117 -0.294 0.000 1.088 243 I CA 2.149 63.305 61.300 -0.240 0.000 1.357 243 I CB -1.522 36.295 38.000 -0.305 0.000 1.051 243 I HN 0.444 nan 8.210 nan 0.000 0.409 244 D N 0.528 120.615 120.400 -0.523 0.000 2.178 244 D HA -0.208 4.431 4.640 -0.001 0.000 0.201 244 D C 1.954 178.118 176.300 -0.227 0.000 0.980 244 D CA 1.100 54.760 54.000 -0.566 0.000 0.842 244 D CB 0.064 40.200 40.800 -1.107 0.000 0.948 244 D HN 0.364 nan 8.370 nan 0.000 0.472 245 Q N -1.320 118.435 119.800 -0.076 0.000 2.365 245 Q HA 0.253 4.592 4.340 -0.001 0.000 0.203 245 Q C 0.984 177.052 176.000 0.114 0.000 0.929 245 Q CA 0.452 56.319 55.803 0.106 0.000 0.948 245 Q CB 0.796 29.735 28.738 0.334 0.000 1.043 245 Q HN 0.405 nan 8.270 nan 0.000 0.505 246 G N 0.035 108.861 108.800 0.042 0.000 2.184 246 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.206 246 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.206 246 G C 0.280 175.199 174.900 0.032 0.000 0.995 246 G CA -0.283 44.821 45.100 0.006 0.000 0.651 246 G HN 0.497 nan 8.290 nan 0.000 0.511 247 A N 0.456 123.367 122.820 0.151 0.000 2.555 247 A HA 0.578 4.897 4.320 -0.001 0.000 0.233 247 A C 1.463 179.070 177.584 0.038 0.000 1.060 247 A CA 1.393 53.520 52.037 0.151 0.000 0.759 247 A CB 0.320 19.456 19.000 0.225 0.000 0.995 247 A HN 1.040 nan 8.150 nan 0.000 0.506 248 S N 0.410 116.137 115.700 0.045 0.000 2.575 248 S HA 0.456 4.926 4.470 -0.001 0.000 0.215 248 S C 0.737 175.433 174.600 0.161 0.000 0.966 248 S CA 0.481 58.712 58.200 0.052 0.000 0.911 248 S CB -0.175 62.989 63.200 -0.060 0.000 0.780 248 S HN 1.651 nan 8.310 nan 0.000 0.514 249 G N 0.610 109.466 108.800 0.093 0.000 2.313 249 G HA2 0.415 4.374 3.960 -0.001 0.000 0.296 249 G HA3 0.415 4.374 3.960 -0.001 0.000 0.296 249 G C -1.633 173.264 174.900 -0.006 0.000 1.356 249 G CA -0.158 44.959 45.100 0.029 0.000 0.833 249 G HN 0.618 nan 8.290 nan 0.000 0.552 250 V N -2.330 117.558 119.914 -0.043 0.000 2.962 250 V HA 0.903 5.022 4.120 -0.001 0.000 0.313 250 V C -1.611 174.467 176.094 -0.028 0.000 1.099 250 V CA -0.748 61.527 62.300 -0.043 0.000 0.971 250 V CB 2.359 34.143 31.823 -0.064 0.000 1.028 250 V HN 0.887 nan 8.190 nan 0.000 0.430 251 D N 3.856 124.244 120.400 -0.019 0.000 2.400 251 D HA 0.423 5.063 4.640 -0.001 0.000 0.272 251 D C -0.519 175.803 176.300 0.038 0.000 1.220 251 D CA -0.243 53.763 54.000 0.010 0.000 0.897 251 D CB 1.033 41.827 40.800 -0.010 0.000 1.134 251 D HN 0.711 nan 8.370 nan 0.000 0.507 252 M N 1.291 120.923 119.600 0.054 0.000 2.274 252 M HA 0.498 4.977 4.480 -0.001 0.000 0.344 252 M C 1.153 177.538 176.300 0.142 0.000 1.161 252 M CA -0.023 55.312 55.300 0.058 0.000 1.126 252 M CB 1.921 34.526 32.600 0.008 0.000 1.522 252 M HN 0.413 nan 8.290 nan 0.000 0.461 253 G N 0.901 109.762 108.800 0.102 0.000 2.449 253 G HA2 0.164 4.124 3.960 -0.001 0.000 0.192 253 G HA3 0.164 4.124 3.960 -0.001 0.000 0.192 253 G C 1.052 175.455 174.900 -0.829 0.000 1.776 253 G CA -0.225 44.958 45.100 0.138 0.000 0.699 253 G HN 0.662 nan 8.290 nan 0.000 0.745 254 R N 0.738 120.701 120.500 -0.895 0.000 2.113 254 R HA -0.085 4.254 4.340 -0.001 0.000 0.244 254 R C 2.061 177.985 176.300 -0.628 0.000 1.142 254 R CA 1.491 56.962 56.100 -1.047 0.000 0.953 254 R CB -0.397 29.674 30.300 -0.382 0.000 0.860 254 R HN 0.241 nan 8.270 nan 0.000 0.438 255 N N 0.414 118.915 118.700 -0.331 0.000 2.585 255 N HA -0.105 4.635 4.740 -0.001 0.000 0.188 255 N C 1.503 176.906 175.510 -0.179 0.000 1.102 255 N CA 1.053 53.983 53.050 -0.201 0.000 0.920 255 N CB 0.129 38.544 38.487 -0.120 0.000 0.963 255 N HN 0.344 nan 8.380 nan 0.000 0.447 256 I N -0.837 119.597 120.570 -0.227 0.000 3.132 256 I HA -0.056 4.113 4.170 -0.001 0.000 0.255 256 I C 1.412 177.495 176.117 -0.057 0.000 1.118 256 I CA 0.144 61.389 61.300 -0.091 0.000 1.463 256 I CB -0.107 37.901 38.000 0.014 0.000 1.356 256 I HN -0.083 nan 8.210 nan 0.000 0.463 257 F N 0.485 120.437 119.950 0.004 0.000 2.710 257 F HA 0.159 4.685 4.527 -0.001 0.000 0.298 257 F C 1.877 177.655 175.800 -0.037 0.000 1.137 257 F CA 0.397 58.381 58.000 -0.026 0.000 1.444 257 F CB -0.947 38.030 39.000 -0.040 0.000 1.111 257 F HN 0.007 nan 8.300 nan 0.000 0.580 258 Q N 0.462 120.196 119.800 -0.110 0.000 2.282 258 Q HA 0.140 4.479 4.340 -0.001 0.000 0.206 258 Q C 0.814 176.793 176.000 -0.035 0.000 0.878 258 Q CA -0.105 55.679 55.803 -0.032 0.000 0.944 258 Q CB 0.364 29.041 28.738 -0.102 0.000 1.100 258 Q HN 0.399 nan 8.270 nan 0.000 0.509 259 S N 0.210 115.888 115.700 -0.035 0.000 2.593 259 S HA -0.001 4.468 4.470 -0.001 0.000 0.269 259 S C 0.604 175.195 174.600 -0.016 0.000 1.334 259 S CA -0.496 57.704 58.200 0.001 0.000 1.015 259 S CB 0.783 64.002 63.200 0.032 0.000 0.912 259 S HN 0.115 nan 8.310 nan 0.000 0.541 260 D N 0.695 121.068 120.400 -0.044 0.000 2.277 260 D HA 0.016 4.655 4.640 -0.001 0.000 0.208 260 D C 0.075 176.025 176.300 -0.583 0.000 0.962 260 D CA 1.063 54.888 54.000 -0.292 0.000 0.865 260 D CB -0.054 40.540 40.800 -0.343 0.000 0.939 260 D HN 0.617 nan 8.370 nan 0.000 0.510 261 H N -0.285 118.854 119.070 0.115 0.000 2.380 261 H HA 0.161 4.717 4.556 -0.001 0.000 0.231 261 H C -1.683 173.724 175.328 0.131 0.000 1.415 261 H CA -1.282 54.821 56.048 0.091 0.000 1.433 261 H CB 1.621 31.395 29.762 0.020 0.000 1.544 261 H HN 0.035 nan 8.280 nan 0.000 0.503 262 P HA -0.150 nan 4.420 nan 0.000 0.215 262 P C 1.704 179.044 177.300 0.066 0.000 1.157 262 P CA 0.663 63.815 63.100 0.087 0.000 0.868 262 P CB 0.490 32.221 31.700 0.053 0.000 0.788 263 V N 0.700 120.623 119.914 0.014 0.000 2.392 263 V HA -0.238 3.881 4.120 -0.001 0.000 0.249 263 V C 2.827 178.872 176.094 -0.082 0.000 1.059 263 V CA 2.243 64.472 62.300 -0.118 0.000 1.051 263 V CB -1.727 29.977 31.823 -0.198 0.000 0.658 263 V HN 0.120 nan 8.190 nan 0.000 0.455 264 A N -0.611 122.234 122.820 0.040 0.000 1.898 264 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 264 A C 2.148 179.885 177.584 0.254 0.000 1.181 264 A CA 2.152 54.246 52.037 0.095 0.000 0.620 264 A CB -0.544 18.458 19.000 0.004 0.000 0.819 264 A HN 0.448 nan 8.150 nan 0.000 0.442 265 M N -0.112 119.673 119.600 0.309 0.000 2.082 265 M HA -0.153 4.326 4.480 -0.001 0.000 0.258 265 M C 2.070 178.410 176.300 0.066 0.000 1.069 265 M CA 1.912 57.286 55.300 0.124 0.000 1.102 265 M CB -0.720 31.896 32.600 0.028 0.000 1.336 265 M HN 0.446 nan 8.290 nan 0.000 0.404 266 M N -0.686 118.950 119.600 0.060 0.000 2.086 266 M HA -0.250 4.230 4.480 -0.001 0.000 0.261 266 M C 2.041 178.383 176.300 0.069 0.000 1.067 266 M CA 1.801 57.137 55.300 0.061 0.000 1.116 266 M CB -0.560 32.083 32.600 0.071 0.000 1.348 266 M HN 0.200 nan 8.290 nan 0.000 0.407 267 K N 0.438 120.867 120.400 0.048 0.000 2.103 267 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 267 K C 2.127 178.788 176.600 0.101 0.000 1.048 267 K CA 1.471 57.801 56.287 0.072 0.000 0.930 267 K CB -0.318 32.202 32.500 0.034 0.000 0.716 267 K HN 0.310 nan 8.250 nan 0.000 0.444 268 A N 1.055 123.937 122.820 0.103 0.000 1.858 268 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 268 A C 2.403 180.038 177.584 0.084 0.000 1.190 268 A CA 1.444 53.545 52.037 0.107 0.000 0.617 268 A CB -0.744 18.326 19.000 0.116 0.000 0.827 268 A HN 0.064 nan 8.150 nan 0.000 0.443 269 V N 0.271 120.219 119.914 0.055 0.000 2.332 269 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 269 V C 2.673 178.782 176.094 0.026 0.000 1.055 269 V CA 2.264 64.580 62.300 0.027 0.000 1.038 269 V CB -0.985 30.845 31.823 0.011 0.000 0.651 269 V HN 0.614 nan 8.190 nan 0.000 0.450 270 Q N -0.339 119.501 119.800 0.067 0.000 2.096 270 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 270 Q C 2.457 178.504 176.000 0.077 0.000 0.982 270 Q CA 1.920 57.780 55.803 0.094 0.000 0.850 270 Q CB -0.419 28.421 28.738 0.169 0.000 0.901 270 Q HN 0.697 nan 8.270 nan 0.000 0.422 271 A N 0.385 123.296 122.820 0.152 0.000 1.902 271 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 271 A C 2.357 180.027 177.584 0.143 0.000 1.181 271 A CA 1.422 53.595 52.037 0.227 0.000 0.623 271 A CB -0.700 18.425 19.000 0.208 0.000 0.818 271 A HN 0.212 nan 8.150 nan 0.000 0.443 272 V N -0.514 119.460 119.914 0.100 0.000 2.295 272 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 272 V C 2.546 178.623 176.094 -0.028 0.000 1.049 272 V CA 2.088 64.442 62.300 0.089 0.000 1.024 272 V CB -0.771 31.107 31.823 0.090 0.000 0.648 272 V HN 0.371 nan 8.190 nan 0.000 0.447 273 V N -0.830 119.015 119.914 -0.115 0.000 2.346 273 V HA -0.159 3.960 4.120 -0.001 0.000 0.244 273 V C 2.286 178.175 176.094 -0.341 0.000 1.037 273 V CA 1.840 63.981 62.300 -0.266 0.000 1.029 273 V CB -0.684 30.924 31.823 -0.359 0.000 0.663 273 V HN 0.599 nan 8.190 nan 0.000 0.454 274 H N -1.436 117.500 119.070 -0.224 0.000 2.553 274 H HA 0.166 4.721 4.556 -0.001 0.000 0.276 274 H C 1.293 176.425 175.328 -0.327 0.000 0.979 274 H CA 0.940 56.776 56.048 -0.352 0.000 1.268 274 H CB 0.315 29.729 29.762 -0.581 0.000 1.450 274 H HN 0.491 nan 8.280 nan 0.000 0.527 275 H N 0.373 119.525 119.070 0.137 0.000 2.528 275 H HA 0.149 4.705 4.556 -0.001 0.000 0.282 275 H C 0.323 175.700 175.328 0.082 0.000 1.097 275 H CA -0.377 55.731 56.048 0.100 0.000 1.121 275 H CB 0.319 30.139 29.762 0.096 0.000 1.590 275 H HN 0.169 nan 8.280 nan 0.000 0.553 276 N N 1.388 120.172 118.700 0.141 0.000 2.708 276 N HA -0.174 4.566 4.740 -0.001 0.000 0.251 276 N C -0.059 175.571 175.510 0.201 0.000 1.123 276 N CA 0.721 53.850 53.050 0.131 0.000 0.739 276 N CB -0.526 38.028 38.487 0.111 0.000 1.113 276 N HN 0.453 nan 8.380 nan 0.000 0.561 277 E N 0.691 121.018 120.200 0.211 0.000 2.415 277 E HA 0.053 4.402 4.350 -0.001 0.000 0.262 277 E C 0.959 177.733 176.600 0.290 0.000 1.038 277 E CA 0.283 56.808 56.400 0.208 0.000 0.921 277 E CB 0.511 30.319 29.700 0.179 0.000 0.950 277 E HN 0.392 nan 8.360 nan 0.000 0.438 278 T N -1.312 113.347 114.554 0.174 0.000 2.828 278 T HA 0.388 4.738 4.350 -0.001 0.000 0.290 278 T C 1.319 175.989 174.700 -0.049 0.000 1.019 278 T CA -0.204 61.898 62.100 0.003 0.000 1.031 278 T CB 1.277 70.076 68.868 -0.115 0.000 1.001 278 T HN 0.379 nan 8.240 nan 0.000 0.531 279 A N 1.301 123.936 122.820 -0.309 0.000 1.917 279 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 279 A C 2.041 179.596 177.584 -0.047 0.000 1.182 279 A CA 1.935 53.882 52.037 -0.149 0.000 0.633 279 A CB -1.033 17.804 19.000 -0.272 0.000 0.819 279 A HN 0.919 nan 8.150 nan 0.000 0.448 280 D N -0.655 119.694 120.400 -0.085 0.000 2.077 280 D HA -0.112 4.527 4.640 -0.001 0.000 0.196 280 D C 2.227 178.569 176.300 0.070 0.000 0.986 280 D CA 0.966 54.967 54.000 0.001 0.000 0.829 280 D CB -0.386 40.389 40.800 -0.041 0.000 0.983 280 D HN 0.239 nan 8.370 nan 0.000 0.453 281 R N 0.903 121.425 120.500 0.038 0.000 2.096 281 R HA -0.104 4.236 4.340 -0.001 0.000 0.240 281 R C 2.242 178.592 176.300 0.084 0.000 1.139 281 R CA 1.203 57.337 56.100 0.055 0.000 0.952 281 R CB -0.926 29.404 30.300 0.050 0.000 0.854 281 R HN 0.161 nan 8.270 nan 0.000 0.436 282 A N 0.391 123.273 122.820 0.104 0.000 1.917 282 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 282 A C 2.108 179.792 177.584 0.166 0.000 1.182 282 A CA 1.539 53.652 52.037 0.127 0.000 0.633 282 A CB -0.846 18.232 19.000 0.130 0.000 0.819 282 A HN 0.430 nan 8.150 nan 0.000 0.448 283 Y N 0.724 121.055 120.300 0.051 0.000 2.242 283 Y HA -0.147 4.402 4.550 -0.001 0.000 0.291 283 Y C 2.212 178.189 175.900 0.129 0.000 1.137 283 Y CA 2.022 60.177 58.100 0.092 0.000 1.181 283 Y CB -0.259 38.224 38.460 0.039 0.000 0.989 283 Y HN 0.509 nan 8.280 nan 0.000 0.527 284 E N -0.377 119.853 120.200 0.050 0.000 2.106 284 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 284 E C 2.204 178.759 176.600 -0.074 0.000 0.984 284 E CA 0.890 57.261 56.400 -0.049 0.000 0.806 284 E CB -0.285 29.419 29.700 0.007 0.000 0.750 284 E HN 0.344 nan 8.360 nan 0.000 0.458 285 L N 0.608 121.827 121.223 -0.008 0.000 2.042 285 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 285 L C 2.315 179.171 176.870 -0.025 0.000 1.076 285 L CA 1.840 56.679 54.840 -0.003 0.000 0.749 285 L CB -0.603 41.485 42.059 0.048 0.000 0.893 285 L HN 0.249 nan 8.230 nan 0.000 0.432 286 Y N 0.639 120.853 120.300 -0.144 0.000 2.128 286 Y HA -0.261 4.289 4.550 -0.001 0.000 0.284 286 Y C 2.508 178.247 175.900 -0.269 0.000 1.154 286 Y CA 1.823 59.811 58.100 -0.187 0.000 1.149 286 Y CB -0.547 37.792 38.460 -0.201 0.000 0.976 286 Y HN 0.124 nan 8.280 nan 0.000 0.505 287 L N 0.107 121.024 121.223 -0.510 0.000 2.131 287 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 287 L C 2.365 178.987 176.870 -0.414 0.000 1.092 287 L CA 1.571 56.067 54.840 -0.574 0.000 0.759 287 L CB -0.814 40.992 42.059 -0.423 0.000 0.903 287 L HN 0.370 nan 8.230 nan 0.000 0.435 288 S N -1.576 113.955 115.700 -0.281 0.000 2.660 288 S HA 0.046 4.515 4.470 -0.001 0.000 0.228 288 S C 0.349 174.818 174.600 -0.217 0.000 0.966 288 S CA 0.174 58.251 58.200 -0.205 0.000 0.940 288 S CB -0.218 62.906 63.200 -0.127 0.000 0.773 288 S HN 0.405 nan 8.310 nan 0.000 0.535 289 E N 0.000 120.010 120.200 -0.316 0.000 2.725 289 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 289 E CA 0.000 56.220 56.400 -0.300 0.000 0.976 289 E CB 0.000 29.584 29.700 -0.193 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440