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 1y2v_1_A DATA FIRST_RESID 2 DATA SEQUENCE TYTISIRVYQ TTPKGFFRPV ERTNWKYANG GTWDEVRGEY VLTMGGSGTS DATA SEQUENCE GSLRFVSSDT DESFVATFGV HNYKRWCDIV TNLTNEQTAL VINQEYYGVP DATA SEQUENCE IRDQARENQL TSYNVANAKG RRFAIEYTVT EGDNLKANLI IG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.550 174.700 -0.250 0.000 1.109 2 T CA 0.000 62.013 62.100 -0.146 0.000 1.349 2 T CB 0.000 68.820 68.868 -0.080 0.000 0.612 3 Y N 1.870 122.159 120.300 -0.018 0.000 2.387 3 Y HA 0.662 5.212 4.550 -0.000 0.000 0.336 3 Y C 1.134 177.010 175.900 -0.040 0.000 1.067 3 Y CA -0.710 57.380 58.100 -0.018 0.000 1.114 3 Y CB 1.875 40.324 38.460 -0.018 0.000 1.208 3 Y HN 0.659 nan 8.280 nan 0.000 0.458 4 T N 0.801 115.438 114.554 0.137 0.000 2.856 4 T HA 0.758 5.108 4.350 -0.000 0.000 0.283 4 T C -0.835 173.899 174.700 0.057 0.000 1.008 4 T CA -0.739 61.389 62.100 0.047 0.000 0.997 4 T CB 1.096 69.973 68.868 0.015 0.000 0.992 4 T HN 0.484 nan 8.240 nan 0.000 0.454 5 I N 2.494 123.049 120.570 -0.026 0.000 2.411 5 I HA 0.317 4.487 4.170 -0.000 0.000 0.284 5 I C -0.141 175.931 176.117 -0.075 0.000 1.012 5 I CA -0.777 60.513 61.300 -0.016 0.000 1.119 5 I CB 1.915 39.894 38.000 -0.034 0.000 1.261 5 I HN 0.650 nan 8.210 nan 0.000 0.448 6 S N 7.209 122.897 115.700 -0.020 0.000 2.438 6 S HA 0.616 5.086 4.470 -0.000 0.000 0.293 6 S C -0.265 174.318 174.600 -0.028 0.000 1.141 6 S CA -0.420 57.777 58.200 -0.005 0.000 1.080 6 S CB 0.969 64.182 63.200 0.021 0.000 0.978 6 S HN 0.345 nan 8.310 nan 0.000 0.479 7 I N 3.391 123.958 120.570 -0.005 0.000 2.406 7 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 7 I C 0.069 176.231 176.117 0.075 0.000 0.999 7 I CA -0.560 60.727 61.300 -0.022 0.000 1.124 7 I CB 1.500 39.411 38.000 -0.149 0.000 1.289 7 I HN 0.344 nan 8.210 nan 0.000 0.441 8 R N 4.966 125.500 120.500 0.056 0.000 2.338 8 R HA 0.643 4.982 4.340 -0.000 0.000 0.317 8 R C -1.127 175.136 176.300 -0.061 0.000 0.968 8 R CA -0.775 55.312 56.100 -0.021 0.000 0.849 8 R CB 1.982 32.280 30.300 -0.003 0.000 1.128 8 R HN 0.321 nan 8.270 nan 0.000 0.448 9 V N 4.452 124.275 119.914 -0.150 0.000 2.394 9 V HA 0.284 4.404 4.120 -0.000 0.000 0.282 9 V C -0.840 175.040 176.094 -0.357 0.000 1.031 9 V CA -0.601 61.620 62.300 -0.133 0.000 0.881 9 V CB 0.761 32.569 31.823 -0.026 0.000 0.982 9 V HN 0.599 nan 8.190 nan 0.000 0.451 10 Y N 3.085 123.365 120.300 -0.033 0.000 2.328 10 Y HA 0.511 5.061 4.550 0.000 0.000 0.336 10 Y C 0.231 176.099 175.900 -0.053 0.000 0.960 10 Y CA -0.459 57.626 58.100 -0.025 0.000 1.134 10 Y CB 1.676 40.119 38.460 -0.028 0.000 1.166 10 Y HN 0.562 nan 8.280 nan 0.000 0.464 11 Q N 1.806 121.664 119.800 0.097 0.000 2.400 11 Q HA 0.223 4.563 4.340 -0.000 0.000 0.255 11 Q C 0.468 176.530 176.000 0.103 0.000 1.008 11 Q CA -0.238 55.609 55.803 0.074 0.000 0.841 11 Q CB 1.003 29.800 28.738 0.099 0.000 1.220 11 Q HN 0.904 nan 8.270 nan 0.000 0.474 12 T N -1.112 113.477 114.554 0.059 0.000 3.057 12 T HA 0.067 4.417 4.350 -0.000 0.000 0.254 12 T C 0.690 175.418 174.700 0.046 0.000 1.094 12 T CA 0.573 62.701 62.100 0.048 0.000 1.088 12 T CB 0.158 69.024 68.868 -0.003 0.000 0.934 12 T HN 0.557 nan 8.240 nan 0.000 0.497 13 T N 0.081 114.671 114.554 0.062 0.000 2.861 13 T HA 0.547 4.897 4.350 -0.000 0.000 0.287 13 T C -2.679 172.088 174.700 0.113 0.000 1.003 13 T CA -1.791 60.350 62.100 0.067 0.000 0.977 13 T CB 2.169 71.062 68.868 0.041 0.000 0.996 13 T HN -0.153 nan 8.240 nan 0.000 0.448 14 P HA 0.147 nan 4.420 nan 0.000 0.263 14 P C -0.359 177.010 177.300 0.114 0.000 1.386 14 P CA -0.076 63.094 63.100 0.118 0.000 0.797 14 P CB -0.175 31.573 31.700 0.078 0.000 1.381 15 K N 1.076 121.547 120.400 0.118 0.000 2.292 15 K HA 0.499 4.819 4.320 -0.000 0.000 0.270 15 K C 0.689 177.376 176.600 0.145 0.000 1.062 15 K CA -0.187 56.163 56.287 0.105 0.000 0.916 15 K CB 0.954 33.500 32.500 0.077 0.000 1.166 15 K HN 0.149 nan 8.250 nan 0.000 0.458 16 G N 2.462 111.336 108.800 0.124 0.000 2.829 16 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.628 16 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.628 16 G C -1.388 173.651 174.900 0.232 0.000 1.412 16 G CA -0.845 44.319 45.100 0.106 0.000 0.864 16 G HN 0.478 nan 8.290 nan 0.000 0.544 17 F N 0.224 120.148 119.950 -0.043 0.000 2.730 17 F HA 0.683 5.210 4.527 -0.000 0.000 0.335 17 F C -0.779 175.017 175.800 -0.007 0.000 1.212 17 F CA -1.580 56.453 58.000 0.056 0.000 1.016 17 F CB 0.987 40.018 39.000 0.051 0.000 1.290 17 F HN 0.454 nan 8.300 nan 0.000 0.495 18 F N 5.966 125.683 119.950 -0.388 0.000 2.411 18 F HA 0.552 5.079 4.527 -0.000 0.000 0.350 18 F C 0.417 175.949 175.800 -0.446 0.000 1.114 18 F CA -0.373 57.495 58.000 -0.220 0.000 1.135 18 F CB 1.039 40.057 39.000 0.030 0.000 1.120 18 F HN 0.464 nan 8.300 nan 0.000 0.495 19 R N 4.322 124.807 120.500 -0.026 0.000 2.740 19 R HA 0.626 4.966 4.340 -0.000 0.000 0.282 19 R C -3.256 173.011 176.300 -0.056 0.000 0.969 19 R CA -2.196 53.900 56.100 -0.007 0.000 0.918 19 R CB 1.814 32.145 30.300 0.051 0.000 1.175 19 R HN 0.220 nan 8.270 nan 0.000 0.464 20 P HA -0.013 nan 4.420 nan 0.000 0.271 20 P C 0.452 177.477 177.300 -0.458 0.000 1.216 20 P CA -0.287 62.343 63.100 -0.783 0.000 0.771 20 P CB 1.407 32.794 31.700 -0.520 0.000 0.864 21 V N -0.825 118.778 119.914 -0.517 0.000 3.426 21 V HA 0.446 4.566 4.120 -0.000 0.000 0.279 21 V C 0.239 176.165 176.094 -0.281 0.000 1.544 21 V CA 0.232 62.350 62.300 -0.305 0.000 1.017 21 V CB -0.067 31.622 31.823 -0.224 0.000 0.821 21 V HN 0.542 nan 8.190 nan 0.000 0.432 22 E N 1.408 121.380 120.200 -0.380 0.000 2.400 22 E HA 0.528 4.878 4.350 -0.000 0.000 0.285 22 E C -1.556 174.801 176.600 -0.406 0.000 1.005 22 E CA -0.644 55.577 56.400 -0.297 0.000 0.816 22 E CB 2.153 31.723 29.700 -0.216 0.000 1.220 22 E HN 0.574 nan 8.360 nan 0.000 0.426 23 R N 1.006 121.304 120.500 -0.335 0.000 2.510 23 R HA 0.522 4.862 4.340 -0.000 0.000 0.287 23 R C -1.304 174.932 176.300 -0.108 0.000 1.084 23 R CA -0.725 55.079 56.100 -0.494 0.000 0.934 23 R CB 1.640 31.384 30.300 -0.928 0.000 1.201 23 R HN 0.471 nan 8.270 nan 0.000 0.431 24 T N -0.208 114.419 114.554 0.123 0.000 2.924 24 T HA 0.530 4.880 4.350 -0.000 0.000 0.291 24 T C -0.555 174.432 174.700 0.477 0.000 1.045 24 T CA -1.000 61.266 62.100 0.277 0.000 1.015 24 T CB 1.858 70.842 68.868 0.193 0.000 1.103 24 T HN 0.575 nan 8.240 nan 0.000 0.496 25 N N 0.983 119.878 118.700 0.326 0.000 2.346 25 N HA 0.184 4.924 4.740 -0.000 0.000 0.289 25 N C -1.043 174.620 175.510 0.255 0.000 1.027 25 N CA -0.521 52.679 53.050 0.251 0.000 0.864 25 N CB 2.291 40.857 38.487 0.132 0.000 1.370 25 N HN 0.747 nan 8.380 nan 0.000 0.481 26 W N 3.181 124.505 121.300 0.040 0.000 2.126 26 W HA 0.053 4.713 4.660 -0.000 0.000 0.346 26 W C 1.124 177.582 176.519 -0.103 0.000 1.279 26 W CA -0.207 57.095 57.345 -0.071 0.000 1.259 26 W CB 0.988 30.363 29.460 -0.142 0.000 1.133 26 W HN 0.604 nan 8.180 nan 0.000 0.592 27 K N 2.608 122.288 120.400 -1.199 0.000 2.400 27 K HA 0.010 4.330 4.320 -0.000 0.000 0.194 27 K C 0.319 176.618 176.600 -0.502 0.000 1.033 27 K CA 0.211 56.020 56.287 -0.796 0.000 1.021 27 K CB -0.197 31.794 32.500 -0.849 0.000 0.808 27 K HN 0.408 nan 8.250 nan 0.000 0.505 28 Y N 1.106 120.923 120.300 -0.806 0.000 2.385 28 Y HA 0.126 4.676 4.550 -0.000 0.000 0.346 28 Y C 1.160 176.970 175.900 -0.151 0.000 1.270 28 Y CA -0.408 57.487 58.100 -0.342 0.000 1.472 28 Y CB 0.519 38.892 38.460 -0.144 0.000 1.354 28 Y HN 0.261 nan 8.280 nan 0.000 0.611 29 A N 2.266 125.132 122.820 0.077 0.000 2.745 29 A HA -0.324 3.996 4.320 -0.000 0.000 0.296 29 A C 0.523 178.118 177.584 0.018 0.000 1.500 29 A CA 0.815 52.879 52.037 0.045 0.000 0.766 29 A CB -2.155 16.897 19.000 0.086 0.000 1.030 29 A HN 0.980 nan 8.150 nan 0.000 0.489 30 N N -3.172 115.520 118.700 -0.013 0.000 2.782 30 N HA -0.167 4.573 4.740 -0.000 0.000 0.251 30 N C 1.412 176.903 175.510 -0.031 0.000 1.101 30 N CA 2.127 55.163 53.050 -0.025 0.000 0.764 30 N CB -1.651 36.828 38.487 -0.014 0.000 1.122 30 N HN 2.665 nan 8.380 nan 0.000 0.561 31 G N -0.960 107.814 108.800 -0.044 0.000 2.539 31 G HA2 0.251 4.211 3.960 -0.000 0.000 0.256 31 G HA3 0.251 4.211 3.960 -0.000 0.000 0.256 31 G C 0.151 175.035 174.900 -0.027 0.000 1.233 31 G CA 0.372 45.440 45.100 -0.055 0.000 0.936 31 G HN 1.374 nan 8.290 nan 0.000 0.571 32 G N -2.817 105.961 108.800 -0.035 0.000 2.441 32 G HA2 0.891 4.851 3.960 -0.000 0.000 0.294 32 G HA3 0.891 4.851 3.960 -0.000 0.000 0.294 32 G C -0.555 174.302 174.900 -0.073 0.000 1.393 32 G CA 0.868 45.929 45.100 -0.066 0.000 0.796 32 G HN 2.512 nan 8.290 nan 0.000 0.494 33 T N -2.947 111.528 114.554 -0.132 0.000 2.896 33 T HA 0.684 5.034 4.350 -0.000 0.000 0.297 33 T C -1.672 172.911 174.700 -0.196 0.000 1.108 33 T CA -0.705 61.350 62.100 -0.075 0.000 1.004 33 T CB 2.152 71.011 68.868 -0.016 0.000 1.159 33 T HN 0.601 nan 8.240 nan 0.000 0.499 34 W N 0.862 122.182 121.300 0.034 0.000 2.529 34 W HA 0.596 5.256 4.660 -0.000 0.000 0.321 34 W C -0.398 176.144 176.519 0.039 0.000 1.047 34 W CA -0.310 57.061 57.345 0.043 0.000 1.216 34 W CB 1.536 31.028 29.460 0.053 0.000 1.357 34 W HN 0.614 nan 8.180 nan 0.000 0.489 35 D N 2.124 122.695 120.400 0.284 0.000 2.575 35 D HA 0.194 4.834 4.640 -0.000 0.000 0.236 35 D C -0.953 175.439 176.300 0.154 0.000 1.075 35 D CA -0.716 53.385 54.000 0.168 0.000 0.860 35 D CB 2.246 43.094 40.800 0.081 0.000 1.475 35 D HN 0.361 nan 8.370 nan 0.000 0.474 36 E N 0.670 120.905 120.200 0.058 0.000 2.167 36 E HA 0.419 4.769 4.350 -0.000 0.000 0.284 36 E C -0.848 175.726 176.600 -0.043 0.000 1.016 36 E CA -0.550 55.817 56.400 -0.055 0.000 0.817 36 E CB 1.858 31.489 29.700 -0.116 0.000 1.080 36 E HN 0.035 nan 8.360 nan 0.000 0.397 37 V N 4.667 124.547 119.914 -0.058 0.000 2.488 37 V HA 0.240 4.360 4.120 -0.000 0.000 0.293 37 V C 0.051 176.114 176.094 -0.051 0.000 1.027 37 V CA -0.838 61.441 62.300 -0.036 0.000 0.862 37 V CB 1.263 33.080 31.823 -0.010 0.000 1.008 37 V HN 0.799 nan 8.190 nan 0.000 0.428 38 R N 3.325 123.797 120.500 -0.046 0.000 3.416 38 R HA -0.230 4.110 4.340 -0.000 0.000 0.263 38 R C 1.205 177.466 176.300 -0.064 0.000 1.053 38 R CA 0.752 56.827 56.100 -0.043 0.000 0.705 38 R CB -1.598 28.688 30.300 -0.024 0.000 1.124 38 R HN 1.665 nan 8.270 nan 0.000 0.444 39 G N -0.925 107.815 108.800 -0.100 0.000 2.179 39 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 39 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 39 G C -0.047 174.736 174.900 -0.196 0.000 0.977 39 G CA 0.670 45.688 45.100 -0.136 0.000 0.641 39 G HN 0.522 nan 8.290 nan 0.000 0.533 40 E N -0.921 119.172 120.200 -0.178 0.000 2.235 40 E HA 0.595 4.945 4.350 -0.000 0.000 0.265 40 E C -1.004 175.480 176.600 -0.194 0.000 0.940 40 E CA -1.032 55.281 56.400 -0.144 0.000 0.819 40 E CB 1.217 30.894 29.700 -0.037 0.000 1.206 40 E HN 0.244 nan 8.360 nan 0.000 0.409 41 Y N 0.487 120.823 120.300 0.060 0.000 2.350 41 Y HA 0.276 4.826 4.550 -0.000 0.000 0.340 41 Y C -0.165 175.865 175.900 0.216 0.000 1.006 41 Y CA -0.651 57.543 58.100 0.157 0.000 1.166 41 Y CB 1.068 39.599 38.460 0.118 0.000 1.168 41 Y HN 0.143 nan 8.280 nan 0.000 0.502 42 V N 5.921 126.041 119.914 0.344 0.000 2.378 42 V HA 0.238 4.358 4.120 -0.000 0.000 0.288 42 V C -0.663 175.397 176.094 -0.057 0.000 1.016 42 V CA -0.814 61.557 62.300 0.120 0.000 0.840 42 V CB 1.393 33.244 31.823 0.047 0.000 0.994 42 V HN 0.504 nan 8.190 nan 0.000 0.431 43 L N 5.707 126.677 121.223 -0.420 0.000 2.264 43 L HA 0.657 4.997 4.340 -0.000 0.000 0.289 43 L C 0.217 176.845 176.870 -0.403 0.000 1.044 43 L CA 0.846 55.155 54.840 -0.885 0.000 0.807 43 L CB 1.390 42.663 42.059 -1.310 0.000 1.192 43 L HN 0.683 nan 8.230 nan 0.000 0.425 44 T N 6.768 121.134 114.554 -0.314 0.000 2.797 44 T HA 0.652 5.002 4.350 -0.000 0.000 0.279 44 T C -0.235 174.396 174.700 -0.115 0.000 0.991 44 T CA -0.330 61.686 62.100 -0.141 0.000 0.979 44 T CB 1.044 69.861 68.868 -0.085 0.000 0.943 44 T HN 0.578 nan 8.240 nan 0.000 0.444 45 M N 1.371 120.958 119.600 -0.022 0.000 2.464 45 M HA 0.444 4.924 4.480 -0.000 0.000 0.308 45 M C 1.343 177.681 176.300 0.063 0.000 1.127 45 M CA -0.882 54.431 55.300 0.021 0.000 0.913 45 M CB 2.121 34.754 32.600 0.054 0.000 1.689 45 M HN 0.759 nan 8.290 nan 0.000 0.445 46 G N 0.881 109.706 108.800 0.042 0.000 2.679 46 G HA2 0.411 4.371 3.960 -0.000 0.000 0.212 46 G HA3 0.411 4.371 3.960 -0.000 0.000 0.212 46 G C 0.441 175.372 174.900 0.051 0.000 1.137 46 G CA 0.658 45.776 45.100 0.030 0.000 0.787 46 G HN 0.926 nan 8.290 nan 0.000 0.534 47 G N -1.288 107.585 108.800 0.122 0.000 2.321 47 G HA2 0.386 4.346 3.960 -0.000 0.000 0.296 47 G HA3 0.386 4.346 3.960 -0.000 0.000 0.296 47 G C -0.932 174.107 174.900 0.231 0.000 1.287 47 G CA 0.160 45.352 45.100 0.154 0.000 0.846 47 G HN 0.473 nan 8.290 nan 0.000 0.508 48 S N -0.890 114.862 115.700 0.085 0.000 2.565 48 S HA 0.528 4.998 4.470 -0.000 0.000 0.276 48 S C 1.264 175.832 174.600 -0.052 0.000 1.326 48 S CA 1.404 59.509 58.200 -0.159 0.000 1.045 48 S CB 0.615 63.358 63.200 -0.761 0.000 0.918 48 S HN 2.612 nan 8.310 nan 0.000 0.505 49 G N 2.166 111.013 108.800 0.079 0.000 2.159 49 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.170 49 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.170 49 G C 0.141 175.328 174.900 0.478 0.000 1.007 49 G CA 0.154 45.419 45.100 0.276 0.000 0.672 49 G HN 1.026 nan 8.290 nan 0.000 0.507 50 T N -0.674 114.120 114.554 0.401 0.000 2.693 50 T HA 0.895 5.245 4.350 -0.000 0.000 0.278 50 T C -0.172 174.796 174.700 0.447 0.000 0.994 50 T CA 1.082 63.463 62.100 0.467 0.000 1.033 50 T CB 1.784 70.820 68.868 0.280 0.000 1.342 50 T HN 1.666 nan 8.240 nan 0.000 0.538 51 S N -1.219 114.715 115.700 0.389 0.000 2.636 51 S HA 0.791 5.261 4.470 -0.000 0.000 0.266 51 S C -0.647 174.081 174.600 0.213 0.000 1.147 51 S CA -0.398 57.943 58.200 0.236 0.000 0.815 51 S CB 1.116 64.511 63.200 0.325 0.000 1.119 51 S HN 1.285 nan 8.310 nan 0.000 0.470 52 G N -0.125 108.782 108.800 0.178 0.000 2.696 52 G HA2 0.656 4.616 3.960 -0.000 0.000 0.295 52 G HA3 0.656 4.616 3.960 -0.000 0.000 0.295 52 G C -1.415 173.831 174.900 0.576 0.000 1.398 52 G CA -0.663 44.672 45.100 0.392 0.000 0.920 52 G HN 0.877 nan 8.290 nan 0.000 0.492 53 S N -0.524 115.508 115.700 0.554 0.000 2.536 53 S HA 0.730 5.200 4.470 -0.000 0.000 0.298 53 S C -0.617 174.000 174.600 0.029 0.000 1.083 53 S CA -0.555 57.828 58.200 0.305 0.000 0.995 53 S CB 1.557 64.864 63.200 0.179 0.000 1.058 53 S HN 0.512 nan 8.310 nan 0.000 0.488 54 L N 2.095 123.277 121.223 -0.068 0.000 2.341 54 L HA 0.623 4.963 4.340 -0.000 0.000 0.278 54 L C -0.039 176.657 176.870 -0.290 0.000 1.005 54 L CA -0.668 53.944 54.840 -0.380 0.000 0.818 54 L CB 1.729 43.537 42.059 -0.419 0.000 1.259 54 L HN 0.483 nan 8.230 nan 0.000 0.418 55 R N 1.982 122.199 120.500 -0.472 0.000 2.460 55 R HA 0.682 5.022 4.340 -0.000 0.000 0.303 55 R C -1.674 174.193 176.300 -0.721 0.000 0.968 55 R CA -0.387 55.437 56.100 -0.460 0.000 0.889 55 R CB 1.216 31.329 30.300 -0.311 0.000 1.123 55 R HN 0.362 nan 8.270 nan 0.000 0.455 56 F N 2.655 122.161 119.950 -0.741 0.000 2.551 56 F HA 0.499 5.026 4.527 0.000 0.000 0.316 56 F C -0.579 175.052 175.800 -0.281 0.000 1.089 56 F CA -0.768 56.905 58.000 -0.545 0.000 0.915 56 F CB 2.332 40.907 39.000 -0.708 0.000 1.186 56 F HN 0.082 nan 8.300 nan 0.000 0.456 57 V N 1.587 121.524 119.914 0.039 0.000 2.588 57 V HA 0.435 4.554 4.120 -0.000 0.000 0.304 57 V C -0.677 175.329 176.094 -0.148 0.000 1.042 57 V CA -0.820 61.471 62.300 -0.015 0.000 0.877 57 V CB 2.063 33.845 31.823 -0.069 0.000 0.996 57 V HN 0.719 nan 8.190 nan 0.000 0.425 58 S N 2.141 117.577 115.700 -0.440 0.000 2.488 58 S HA 0.208 4.678 4.470 -0.000 0.000 0.310 58 S C 1.327 175.778 174.600 -0.248 0.000 1.093 58 S CA 0.024 57.883 58.200 -0.569 0.000 1.129 58 S CB 0.715 63.154 63.200 -1.269 0.000 0.989 58 S HN 1.007 nan 8.310 nan 0.000 0.479 59 S N 3.289 118.920 115.700 -0.116 0.000 2.423 59 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 59 S C 1.198 175.773 174.600 -0.041 0.000 1.014 59 S CA 1.016 59.182 58.200 -0.056 0.000 0.965 59 S CB -0.433 62.754 63.200 -0.022 0.000 0.785 59 S HN 0.674 nan 8.310 nan 0.000 0.495 60 D N 2.216 122.593 120.400 -0.037 0.000 2.133 60 D HA -0.070 4.570 4.640 -0.000 0.000 0.195 60 D C 1.928 178.214 176.300 -0.024 0.000 0.997 60 D CA 2.073 56.063 54.000 -0.017 0.000 0.840 60 D CB -0.350 40.455 40.800 0.007 0.000 0.947 60 D HN 0.766 nan 8.370 nan 0.000 0.452 61 T N -3.517 111.004 114.554 -0.055 0.000 3.084 61 T HA 0.153 4.503 4.350 -0.000 0.000 0.270 61 T C 0.194 174.885 174.700 -0.015 0.000 1.008 61 T CA 0.105 62.189 62.100 -0.027 0.000 0.900 61 T CB 0.400 69.256 68.868 -0.019 0.000 1.084 61 T HN -0.119 nan 8.240 nan 0.000 0.538 62 D N 1.465 121.846 120.400 -0.031 0.000 2.697 62 D HA -0.160 4.480 4.640 -0.000 0.000 0.235 62 D C -0.456 175.861 176.300 0.028 0.000 1.167 62 D CA 0.906 54.901 54.000 -0.008 0.000 0.656 62 D CB -1.173 39.632 40.800 0.009 0.000 1.025 62 D HN 0.778 nan 8.370 nan 0.000 0.419 63 E N -0.396 119.810 120.200 0.010 0.000 2.244 63 E HA 0.752 5.102 4.350 -0.000 0.000 0.266 63 E C -0.317 176.403 176.600 0.199 0.000 0.914 63 E CA -0.720 55.779 56.400 0.164 0.000 0.794 63 E CB 1.896 31.794 29.700 0.330 0.000 1.210 63 E HN 0.257 nan 8.360 nan 0.000 0.414 64 S N 0.796 116.692 115.700 0.327 0.000 2.588 64 S HA 0.775 5.245 4.470 -0.000 0.000 0.269 64 S C -1.270 173.442 174.600 0.187 0.000 1.157 64 S CA -1.074 57.273 58.200 0.246 0.000 0.824 64 S CB 0.976 64.211 63.200 0.058 0.000 1.126 64 S HN 0.556 nan 8.310 nan 0.000 0.464 65 F N -1.465 118.430 119.950 -0.092 0.000 2.678 65 F HA 0.826 5.353 4.527 0.000 0.000 0.308 65 F C -2.093 173.633 175.800 -0.122 0.000 1.118 65 F CA -1.210 56.631 58.000 -0.266 0.000 0.959 65 F CB 0.940 39.463 39.000 -0.795 0.000 1.305 65 F HN 0.496 nan 8.300 nan 0.000 0.443 66 V N 2.397 122.341 119.914 0.051 0.000 2.417 66 V HA 0.822 4.942 4.120 -0.000 0.000 0.291 66 V C -0.136 176.058 176.094 0.165 0.000 1.024 66 V CA -0.499 61.818 62.300 0.029 0.000 0.861 66 V CB 1.185 33.024 31.823 0.027 0.000 0.985 66 V HN 1.158 nan 8.190 nan 0.000 0.436 67 A N 3.672 126.593 122.820 0.168 0.000 2.288 67 A HA 0.820 5.140 4.320 -0.000 0.000 0.320 67 A C 0.022 177.512 177.584 -0.156 0.000 1.217 67 A CA -0.388 51.662 52.037 0.023 0.000 0.840 67 A CB 0.909 20.022 19.000 0.188 0.000 1.179 67 A HN 0.721 nan 8.150 nan 0.000 0.504 68 T N 2.273 116.533 114.554 -0.489 0.000 2.841 68 T HA 0.698 5.048 4.350 -0.000 0.000 0.283 68 T C -1.101 172.968 174.700 -1.051 0.000 1.000 68 T CA 0.052 61.841 62.100 -0.518 0.000 0.977 68 T CB 0.504 69.081 68.868 -0.485 0.000 0.979 68 T HN 0.367 nan 8.240 nan 0.000 0.446 69 F N 0.772 120.425 119.950 -0.495 0.000 2.565 69 F HA 0.826 5.353 4.527 -0.000 0.000 0.313 69 F C 0.668 176.024 175.800 -0.740 0.000 1.091 69 F CA -0.651 57.018 58.000 -0.552 0.000 0.915 69 F CB 2.428 41.330 39.000 -0.163 0.000 1.208 69 F HN 0.862 nan 8.300 nan 0.000 0.453 70 G N 0.311 108.622 108.800 -0.815 0.000 2.554 70 G HA2 0.584 4.544 3.960 -0.000 0.000 0.306 70 G HA3 0.584 4.544 3.960 -0.000 0.000 0.306 70 G C -2.440 172.277 174.900 -0.305 0.000 1.320 70 G CA -0.754 44.032 45.100 -0.525 0.000 0.800 70 G HN 0.489 nan 8.290 nan 0.000 0.481 71 V N 0.613 120.540 119.914 0.022 0.000 2.483 71 V HA 0.578 4.698 4.120 -0.000 0.000 0.297 71 V C -0.984 175.267 176.094 0.261 0.000 1.027 71 V CA -0.654 61.633 62.300 -0.021 0.000 0.855 71 V CB 1.440 32.893 31.823 -0.616 0.000 0.995 71 V HN 0.971 nan 8.190 nan 0.000 0.424 72 H N 4.974 124.169 119.070 0.209 0.000 2.539 72 H HA 0.469 5.025 4.556 -0.000 0.000 0.332 72 H C 0.463 175.816 175.328 0.043 0.000 1.031 72 H CA -0.318 55.782 56.048 0.086 0.000 1.206 72 H CB 0.848 30.559 29.762 -0.086 0.000 1.446 72 H HN 0.613 nan 8.280 nan 0.000 0.496 73 N N 4.492 122.916 118.700 -0.460 0.000 2.707 73 N HA -0.268 4.472 4.740 -0.000 0.000 0.253 73 N C -0.753 174.847 175.510 0.151 0.000 0.998 73 N CA 1.522 54.461 53.050 -0.185 0.000 0.751 73 N CB -1.470 36.826 38.487 -0.318 0.000 0.920 73 N HN 0.824 nan 8.380 nan 0.000 0.539 74 Y N -3.901 116.388 120.300 -0.017 0.000 4.668 74 Y HA -0.349 4.201 4.550 -0.000 0.000 0.234 74 Y C 0.550 176.460 175.900 0.017 0.000 1.056 74 Y CA 1.317 59.449 58.100 0.053 0.000 2.025 74 Y CB -1.686 36.831 38.460 0.094 0.000 1.613 74 Y HN 0.284 nan 8.280 nan 0.000 0.653 75 K N 1.084 121.527 120.400 0.071 0.000 2.378 75 K HA 0.489 4.809 4.320 -0.000 0.000 0.252 75 K C 0.042 176.641 176.600 -0.003 0.000 0.931 75 K CA -1.292 55.017 56.287 0.037 0.000 0.794 75 K CB 1.515 34.056 32.500 0.068 0.000 1.181 75 K HN 0.056 nan 8.250 nan 0.000 0.425 76 R N 3.126 123.548 120.500 -0.129 0.000 2.734 76 R HA 0.201 4.541 4.340 -0.000 0.000 0.266 76 R C -0.720 175.549 176.300 -0.052 0.000 1.044 76 R CA 0.040 55.998 56.100 -0.235 0.000 1.128 76 R CB 0.322 30.233 30.300 -0.649 0.000 1.010 76 R HN 0.775 nan 8.270 nan 0.000 0.461 77 W N 1.136 122.351 121.300 -0.142 0.000 3.062 77 W HA 0.590 5.250 4.660 -0.000 0.000 0.336 77 W C -1.523 175.014 176.519 0.030 0.000 1.224 77 W CA -1.248 56.049 57.345 -0.079 0.000 1.159 77 W CB 0.605 29.995 29.460 -0.117 0.000 1.454 77 W HN 0.907 nan 8.180 nan 0.000 0.569 78 C N 0.550 119.934 119.300 0.141 0.000 3.288 78 C HA 0.801 5.261 4.460 -0.000 0.000 0.318 78 C C -1.361 173.526 174.990 -0.171 0.000 1.356 78 C CA -0.419 58.461 59.018 -0.231 0.000 1.359 78 C CB 1.636 29.313 27.740 -0.104 0.000 1.688 78 C HN 0.811 nan 8.230 nan 0.000 0.467 79 D N -0.566 119.597 120.400 -0.394 0.000 2.609 79 D HA 0.750 5.389 4.640 -0.000 0.000 0.239 79 D C -1.542 174.616 176.300 -0.235 0.000 1.229 79 D CA -0.370 53.382 54.000 -0.414 0.000 0.808 79 D CB 1.786 42.479 40.800 -0.179 0.000 1.448 79 D HN 0.776 nan 8.370 nan 0.000 0.433 80 I N 1.356 121.894 120.570 -0.053 0.000 2.545 80 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 80 I C -0.760 175.462 176.117 0.174 0.000 1.040 80 I CA -1.064 60.309 61.300 0.123 0.000 1.068 80 I CB 2.185 40.287 38.000 0.170 0.000 1.251 80 I HN 0.104 nan 8.210 nan 0.000 0.424 81 V N 4.387 124.382 119.914 0.136 0.000 2.448 81 V HA 0.560 4.680 4.120 -0.000 0.000 0.295 81 V C 0.005 176.151 176.094 0.086 0.000 1.025 81 V CA -0.315 62.051 62.300 0.110 0.000 0.859 81 V CB 1.749 33.617 31.823 0.074 0.000 0.988 81 V HN 0.864 nan 8.190 nan 0.000 0.431 82 T N 2.097 116.702 114.554 0.085 0.000 2.633 82 T HA 0.390 4.740 4.350 -0.000 0.000 0.262 82 T C 0.251 175.007 174.700 0.094 0.000 0.920 82 T CA -0.318 61.831 62.100 0.082 0.000 1.062 82 T CB 0.918 69.840 68.868 0.090 0.000 1.390 82 T HN 0.762 nan 8.240 nan 0.000 0.549 83 N N 0.857 119.628 118.700 0.119 0.000 2.721 83 N HA -0.126 4.614 4.740 -0.000 0.000 0.249 83 N C -0.457 175.090 175.510 0.061 0.000 1.072 83 N CA 0.454 53.560 53.050 0.093 0.000 0.710 83 N CB -1.737 36.797 38.487 0.080 0.000 0.993 83 N HN 0.545 nan 8.380 nan 0.000 0.547 84 L N 0.502 121.759 121.223 0.057 0.000 2.453 84 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 84 L C 1.684 178.567 176.870 0.022 0.000 1.182 84 L CA 0.002 54.860 54.840 0.030 0.000 0.858 84 L CB 0.295 42.365 42.059 0.018 0.000 1.120 84 L HN 0.203 nan 8.230 nan 0.000 0.474 85 T N -1.365 113.195 114.554 0.010 0.000 2.849 85 T HA 0.111 4.461 4.350 -0.000 0.000 0.284 85 T C 0.910 175.610 174.700 -0.001 0.000 1.004 85 T CA -0.541 61.562 62.100 0.005 0.000 1.021 85 T CB 0.642 69.510 68.868 0.000 0.000 1.013 85 T HN 0.605 nan 8.240 nan 0.000 0.527 86 N N 0.181 118.879 118.700 -0.003 0.000 2.364 86 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 86 N C 1.150 176.653 175.510 -0.011 0.000 1.022 86 N CA 0.752 53.797 53.050 -0.008 0.000 0.883 86 N CB -0.052 38.431 38.487 -0.007 0.000 0.965 86 N HN 0.659 nan 8.380 nan 0.000 0.438 87 E N 0.535 120.729 120.200 -0.009 0.000 2.502 87 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 87 E C -0.070 176.522 176.600 -0.014 0.000 1.062 87 E CA 0.383 56.777 56.400 -0.010 0.000 0.867 87 E CB 0.247 29.941 29.700 -0.009 0.000 0.888 87 E HN 0.319 nan 8.360 nan 0.000 0.510 88 Q N 1.214 121.005 119.800 -0.015 0.000 2.901 88 Q HA 0.139 4.478 4.340 -0.000 0.000 0.265 88 Q C -0.357 175.630 176.000 -0.023 0.000 1.263 88 Q CA -0.291 55.501 55.803 -0.019 0.000 1.088 88 Q CB 0.424 29.151 28.738 -0.018 0.000 1.339 88 Q HN 0.190 nan 8.270 nan 0.000 0.546 89 T N -3.162 111.378 114.554 -0.022 0.000 2.754 89 T HA 0.351 4.700 4.350 -0.000 0.000 0.286 89 T C 1.381 176.068 174.700 -0.022 0.000 0.997 89 T CA -0.117 61.964 62.100 -0.032 0.000 0.982 89 T CB 1.231 70.083 68.868 -0.027 0.000 1.027 89 T HN 0.350 nan 8.240 nan 0.000 0.529 90 A N 0.342 123.142 122.820 -0.034 0.000 1.972 90 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 90 A C 2.241 179.853 177.584 0.046 0.000 1.169 90 A CA 1.425 53.460 52.037 -0.004 0.000 0.635 90 A CB -1.111 17.862 19.000 -0.046 0.000 0.810 90 A HN 0.927 nan 8.150 nan 0.000 0.446 91 L N -0.181 121.065 121.223 0.038 0.000 2.013 91 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 91 L C 2.364 179.276 176.870 0.071 0.000 1.073 91 L CA 1.996 56.879 54.840 0.072 0.000 0.753 91 L CB -0.267 41.823 42.059 0.052 0.000 0.890 91 L HN 0.221 nan 8.230 nan 0.000 0.432 92 V N 0.149 120.083 119.914 0.033 0.000 2.270 92 V HA -0.294 3.826 4.120 -0.000 0.000 0.245 92 V C 2.469 178.555 176.094 -0.014 0.000 1.043 92 V CA 1.761 64.066 62.300 0.009 0.000 1.014 92 V CB -0.508 31.310 31.823 -0.009 0.000 0.645 92 V HN 0.366 nan 8.190 nan 0.000 0.447 93 I N 0.484 121.051 120.570 -0.004 0.000 2.226 93 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 93 I C 2.335 178.484 176.117 0.054 0.000 1.100 93 I CA 1.783 63.069 61.300 -0.023 0.000 1.374 93 I CB -1.694 36.326 38.000 0.033 0.000 1.057 93 I HN 0.489 nan 8.210 nan 0.000 0.413 94 N N 0.591 119.390 118.700 0.164 0.000 2.094 94 N HA -0.259 4.481 4.740 -0.000 0.000 0.191 94 N C 1.822 177.401 175.510 0.114 0.000 1.023 94 N CA 1.328 54.538 53.050 0.267 0.000 0.857 94 N CB 0.082 38.721 38.487 0.253 0.000 1.013 94 N HN 0.453 nan 8.380 nan 0.000 0.426 95 Q N -0.024 119.741 119.800 -0.057 0.000 2.230 95 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 95 Q C 1.379 177.191 176.000 -0.313 0.000 0.963 95 Q CA 0.794 56.395 55.803 -0.336 0.000 0.866 95 Q CB 0.102 28.782 28.738 -0.096 0.000 0.931 95 Q HN 0.509 nan 8.270 nan 0.000 0.452 96 E N -0.043 119.993 120.200 -0.275 0.000 2.268 96 E HA -0.161 4.188 4.350 -0.000 0.000 0.195 96 E C 0.830 177.120 176.600 -0.518 0.000 0.995 96 E CA 0.657 56.834 56.400 -0.372 0.000 0.836 96 E CB 0.025 29.480 29.700 -0.408 0.000 0.763 96 E HN 0.487 nan 8.360 nan 0.000 0.491 97 Y N -1.023 119.024 120.300 -0.421 0.000 2.632 97 Y HA -0.095 4.455 4.550 -0.000 0.000 0.301 97 Y C 0.150 175.354 175.900 -1.159 0.000 1.172 97 Y CA 0.420 58.072 58.100 -0.746 0.000 1.328 97 Y CB 0.105 38.127 38.460 -0.731 0.000 1.016 97 Y HN 0.055 nan 8.280 nan 0.000 0.529 98 Y N -0.852 119.238 120.300 -0.350 0.000 2.473 98 Y HA 0.571 5.121 4.550 -0.000 0.000 0.345 98 Y C 0.904 176.725 175.900 -0.132 0.000 0.932 98 Y CA -0.392 57.555 58.100 -0.255 0.000 1.124 98 Y CB 1.167 39.359 38.460 -0.446 0.000 1.162 98 Y HN 0.043 nan 8.280 nan 0.000 0.629 99 G N -0.982 107.776 108.800 -0.070 0.000 3.609 99 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.219 99 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.219 99 G C -0.761 174.086 174.900 -0.087 0.000 0.951 99 G CA -0.462 44.616 45.100 -0.035 0.000 0.867 99 G HN 0.042 nan 8.290 nan 0.000 0.478 100 V N 3.191 123.010 119.914 -0.158 0.000 2.368 100 V HA 0.303 4.423 4.120 -0.000 0.000 0.266 100 V C -0.695 175.295 176.094 -0.172 0.000 1.045 100 V CA -0.929 61.273 62.300 -0.163 0.000 0.899 100 V CB 1.520 33.217 31.823 -0.209 0.000 1.006 100 V HN 0.033 nan 8.190 nan 0.000 0.470 101 P HA -0.239 nan 4.420 nan 0.000 0.217 101 P C 1.738 178.957 177.300 -0.136 0.000 1.162 101 P CA 1.787 64.818 63.100 -0.115 0.000 0.901 101 P CB 0.081 31.733 31.700 -0.080 0.000 0.793 102 I N -3.629 116.862 120.570 -0.132 0.000 2.394 102 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 102 I C 2.167 178.186 176.117 -0.163 0.000 1.136 102 I CA 1.454 62.680 61.300 -0.124 0.000 1.425 102 I CB -0.481 37.462 38.000 -0.095 0.000 1.079 102 I HN -0.203 nan 8.210 nan 0.000 0.425 103 R N 1.269 121.625 120.500 -0.240 0.000 2.062 103 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 103 R C 1.878 178.026 176.300 -0.254 0.000 1.128 103 R CA 1.584 57.488 56.100 -0.327 0.000 0.960 103 R CB -0.722 29.160 30.300 -0.696 0.000 0.855 103 R HN 0.439 nan 8.270 nan 0.000 0.432 104 D N 1.047 121.263 120.400 -0.308 0.000 2.133 104 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 104 D C 1.913 177.994 176.300 -0.366 0.000 0.997 104 D CA 1.412 55.197 54.000 -0.359 0.000 0.840 104 D CB -0.157 40.491 40.800 -0.253 0.000 0.947 104 D HN 0.123 nan 8.370 nan 0.000 0.452 105 Q N 0.642 120.290 119.800 -0.252 0.000 2.084 105 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 105 Q C 1.924 177.785 176.000 -0.232 0.000 0.978 105 Q CA 1.893 57.569 55.803 -0.211 0.000 0.844 105 Q CB -0.458 28.200 28.738 -0.133 0.000 0.898 105 Q HN 0.202 nan 8.270 nan 0.000 0.426 106 A N 0.798 123.491 122.820 -0.212 0.000 1.883 106 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 106 A C 2.172 179.553 177.584 -0.338 0.000 1.186 106 A CA 1.836 53.756 52.037 -0.195 0.000 0.624 106 A CB -0.757 18.187 19.000 -0.093 0.000 0.822 106 A HN 0.475 nan 8.150 nan 0.000 0.444 107 R N -0.020 120.059 120.500 -0.702 0.000 2.073 107 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 107 R C 1.919 177.648 176.300 -0.951 0.000 1.134 107 R CA 1.872 57.116 56.100 -1.427 0.000 0.952 107 R CB -0.389 28.657 30.300 -2.089 0.000 0.850 107 R HN 0.642 nan 8.270 nan 0.000 0.433 108 E N 0.174 119.911 120.200 -0.772 0.000 2.209 108 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 108 E C 1.577 178.045 176.600 -0.221 0.000 0.993 108 E CA 0.923 56.988 56.400 -0.559 0.000 0.819 108 E CB -0.069 29.406 29.700 -0.375 0.000 0.745 108 E HN 0.412 nan 8.360 nan 0.000 0.477 109 N N 0.993 119.584 118.700 -0.182 0.000 2.364 109 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 109 N C -0.144 175.370 175.510 0.007 0.000 1.022 109 N CA 0.645 53.660 53.050 -0.059 0.000 0.883 109 N CB 0.012 38.476 38.487 -0.038 0.000 0.965 109 N HN 0.193 nan 8.380 nan 0.000 0.438 110 Q N -0.294 119.521 119.800 0.024 0.000 2.435 110 Q HA -0.182 4.158 4.340 -0.000 0.000 0.312 110 Q C -0.830 175.225 176.000 0.093 0.000 1.333 110 Q CA 0.231 56.101 55.803 0.113 0.000 0.883 110 Q CB -1.866 26.937 28.738 0.109 0.000 1.170 110 Q HN 0.431 nan 8.270 nan 0.000 0.443 111 L N -0.056 121.240 121.223 0.122 0.000 2.397 111 L HA 0.119 4.459 4.340 -0.000 0.000 0.271 111 L C 1.898 178.847 176.870 0.132 0.000 1.148 111 L CA 0.590 55.505 54.840 0.126 0.000 0.825 111 L CB 0.605 42.763 42.059 0.166 0.000 1.117 111 L HN 0.356 nan 8.230 nan 0.000 0.456 112 T N -3.131 111.502 114.554 0.131 0.000 3.065 112 T HA 0.106 4.456 4.350 -0.000 0.000 0.252 112 T C 0.460 175.361 174.700 0.336 0.000 1.099 112 T CA 0.219 62.434 62.100 0.192 0.000 1.063 112 T CB 0.011 68.947 68.868 0.114 0.000 0.948 112 T HN 0.620 nan 8.240 nan 0.000 0.506 113 S N -0.370 115.478 115.700 0.246 0.000 2.537 113 S HA 0.649 5.119 4.470 -0.000 0.000 0.271 113 S C -1.753 172.984 174.600 0.230 0.000 1.148 113 S CA -1.117 57.208 58.200 0.207 0.000 0.868 113 S CB 1.872 65.147 63.200 0.125 0.000 1.115 113 S HN 0.394 nan 8.310 nan 0.000 0.461 114 Y N 1.617 121.939 120.300 0.036 0.000 2.558 114 Y HA 0.636 5.186 4.550 -0.000 0.000 0.333 114 Y C -1.887 174.005 175.900 -0.012 0.000 1.125 114 Y CA -0.474 57.635 58.100 0.015 0.000 1.039 114 Y CB 1.578 40.049 38.460 0.019 0.000 1.331 114 Y HN 1.166 nan 8.280 nan 0.000 0.456 115 N N 2.669 120.852 118.700 -0.862 0.000 2.416 115 N HA 0.736 5.476 4.740 -0.000 0.000 0.276 115 N C -2.424 172.601 175.510 -0.809 0.000 1.261 115 N CA -0.779 51.893 53.050 -0.630 0.000 0.790 115 N CB 2.561 40.858 38.487 -0.317 0.000 1.554 115 N HN 0.615 nan 8.380 nan 0.000 0.481 116 V N -0.902 118.815 119.914 -0.328 0.000 3.147 116 V HA 0.876 4.996 4.120 -0.000 0.000 0.299 116 V C -1.370 174.734 176.094 0.016 0.000 1.302 116 V CA -0.548 61.675 62.300 -0.128 0.000 1.015 116 V CB 1.804 33.663 31.823 0.059 0.000 1.086 116 V HN 1.238 nan 8.190 nan 0.000 0.437 117 A N 3.751 126.580 122.820 0.015 0.000 2.340 117 A HA 0.869 5.189 4.320 -0.000 0.000 0.331 117 A C -0.305 177.352 177.584 0.121 0.000 1.140 117 A CA -0.581 51.467 52.037 0.019 0.000 0.801 117 A CB 1.084 20.053 19.000 -0.052 0.000 1.234 117 A HN 1.171 nan 8.150 nan 0.000 0.469 118 N N 0.875 119.688 118.700 0.188 0.000 2.364 118 N HA 0.412 5.152 4.740 -0.000 0.000 0.264 118 N C 0.909 176.482 175.510 0.106 0.000 1.263 118 N CA 0.047 53.217 53.050 0.200 0.000 0.959 118 N CB 0.449 39.127 38.487 0.318 0.000 1.204 118 N HN 0.577 nan 8.380 nan 0.000 0.550 119 A N -0.483 122.395 122.820 0.097 0.000 2.070 119 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 119 A C 1.594 179.209 177.584 0.053 0.000 1.159 119 A CA 1.052 53.127 52.037 0.063 0.000 0.656 119 A CB -0.612 18.423 19.000 0.058 0.000 0.800 119 A HN 0.705 nan 8.150 nan 0.000 0.453 120 K N -1.545 118.897 120.400 0.070 0.000 2.459 120 K HA 0.178 4.497 4.320 -0.000 0.000 0.193 120 K C 1.119 177.734 176.600 0.025 0.000 1.030 120 K CA 0.515 56.835 56.287 0.055 0.000 1.026 120 K CB -0.010 32.539 32.500 0.083 0.000 0.809 120 K HN 0.646 nan 8.250 nan 0.000 0.504 121 G N 2.138 110.943 108.800 0.009 0.000 2.175 121 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 121 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 121 G C -0.005 174.842 174.900 -0.089 0.000 0.982 121 G CA -0.175 44.906 45.100 -0.031 0.000 0.641 121 G HN 0.309 nan 8.290 nan 0.000 0.527 122 R N 0.607 121.038 120.500 -0.116 0.000 2.308 122 R HA 0.565 4.905 4.340 -0.000 0.000 0.305 122 R C 0.377 176.345 176.300 -0.554 0.000 1.053 122 R CA -0.596 55.322 56.100 -0.303 0.000 0.957 122 R CB 0.445 30.578 30.300 -0.279 0.000 1.022 122 R HN 0.319 nan 8.270 nan 0.000 0.461 123 R N 3.630 123.767 120.500 -0.606 0.000 2.540 123 R HA 0.345 4.685 4.340 -0.000 0.000 0.287 123 R C -1.251 174.497 176.300 -0.919 0.000 0.980 123 R CA -0.310 55.436 56.100 -0.590 0.000 0.966 123 R CB 0.762 30.868 30.300 -0.323 0.000 1.106 123 R HN 0.402 nan 8.270 nan 0.000 0.480 124 F N 1.367 121.124 119.950 -0.322 0.000 2.563 124 F HA 0.713 5.240 4.527 -0.000 0.000 0.316 124 F C -0.021 175.579 175.800 -0.332 0.000 1.076 124 F CA -0.806 56.920 58.000 -0.456 0.000 0.921 124 F CB 2.391 40.950 39.000 -0.735 0.000 1.209 124 F HN 0.547 nan 8.300 nan 0.000 0.462 125 A N 2.531 125.282 122.820 -0.115 0.000 2.539 125 A HA 0.886 5.206 4.320 -0.000 0.000 0.296 125 A C -1.396 176.165 177.584 -0.038 0.000 1.073 125 A CA -0.645 51.342 52.037 -0.083 0.000 0.700 125 A CB 1.319 20.259 19.000 -0.100 0.000 1.296 125 A HN 0.721 nan 8.150 nan 0.000 0.405 126 I N 1.029 121.606 120.570 0.012 0.000 2.404 126 I HA 0.442 4.611 4.170 -0.000 0.000 0.293 126 I C -0.102 176.038 176.117 0.037 0.000 0.992 126 I CA -0.193 61.121 61.300 0.022 0.000 1.149 126 I CB 1.941 39.924 38.000 -0.028 0.000 1.315 126 I HN 0.794 nan 8.210 nan 0.000 0.446 127 E N 6.515 126.724 120.200 0.014 0.000 2.279 127 E HA 0.269 4.619 4.350 -0.000 0.000 0.252 127 E C -1.644 174.981 176.600 0.040 0.000 0.894 127 E CA -0.666 55.764 56.400 0.050 0.000 0.785 127 E CB 1.043 30.755 29.700 0.021 0.000 1.237 127 E HN 0.430 nan 8.360 nan 0.000 0.418 128 Y N 2.580 122.940 120.300 0.101 0.000 2.496 128 Y HA -0.020 4.530 4.550 -0.000 0.000 0.334 128 Y C 1.931 177.874 175.900 0.071 0.000 1.080 128 Y CA 0.783 58.941 58.100 0.097 0.000 1.355 128 Y CB 1.226 39.741 38.460 0.092 0.000 1.193 128 Y HN 0.580 nan 8.280 nan 0.000 0.523 129 T N -1.462 113.204 114.554 0.187 0.000 3.044 129 T HA 0.147 4.496 4.350 -0.000 0.000 0.255 129 T C 0.215 174.994 174.700 0.132 0.000 1.073 129 T CA 0.134 62.311 62.100 0.128 0.000 1.125 129 T CB -0.037 68.885 68.868 0.089 0.000 0.908 129 T HN 0.203 nan 8.240 nan 0.000 0.480 130 V N 2.958 122.975 119.914 0.171 0.000 2.407 130 V HA 0.470 4.590 4.120 -0.000 0.000 0.291 130 V C 1.010 177.209 176.094 0.175 0.000 1.018 130 V CA -0.306 62.082 62.300 0.146 0.000 0.842 130 V CB 1.438 33.335 31.823 0.123 0.000 0.996 130 V HN 0.571 nan 8.190 nan 0.000 0.426 131 T N 0.193 114.811 114.554 0.106 0.000 3.054 131 T HA 0.388 4.738 4.350 -0.000 0.000 0.255 131 T C 0.273 174.977 174.700 0.007 0.000 1.035 131 T CA -0.050 62.068 62.100 0.030 0.000 0.941 131 T CB 0.283 69.169 68.868 0.032 0.000 1.026 131 T HN 0.605 nan 8.240 nan 0.000 0.533 132 E N 0.130 120.363 120.200 0.054 0.000 2.367 132 E HA 0.586 4.936 4.350 -0.000 0.000 0.273 132 E C 0.012 176.670 176.600 0.097 0.000 0.903 132 E CA -0.808 55.634 56.400 0.069 0.000 0.764 132 E CB 2.142 31.878 29.700 0.059 0.000 1.252 132 E HN 0.404 nan 8.360 nan 0.000 0.446 133 G N 1.852 110.727 108.800 0.125 0.000 2.627 133 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.214 133 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.214 133 G C -0.048 174.961 174.900 0.183 0.000 1.331 133 G CA 0.057 45.230 45.100 0.122 0.000 0.891 133 G HN 0.721 nan 8.290 nan 0.000 0.539 134 D N -0.639 119.822 120.400 0.101 0.000 2.366 134 D HA 0.050 4.690 4.640 -0.000 0.000 0.205 134 D C 0.584 176.963 176.300 0.133 0.000 1.022 134 D CA 0.359 54.404 54.000 0.075 0.000 0.868 134 D CB -0.026 40.693 40.800 -0.135 0.000 0.953 134 D HN 0.265 nan 8.370 nan 0.000 0.514 135 N N 1.150 119.912 118.700 0.104 0.000 2.936 135 N HA 0.262 5.002 4.740 -0.000 0.000 0.243 135 N C -0.444 175.134 175.510 0.115 0.000 1.149 135 N CA -0.239 52.867 53.050 0.094 0.000 0.914 135 N CB 1.386 39.907 38.487 0.056 0.000 1.179 135 N HN 0.190 nan 8.380 nan 0.000 0.502 136 L N 0.838 122.151 121.223 0.151 0.000 2.418 136 L HA 0.393 4.733 4.340 -0.000 0.000 0.265 136 L C 0.662 177.639 176.870 0.178 0.000 1.143 136 L CA -0.131 54.822 54.840 0.189 0.000 0.809 136 L CB 0.691 42.891 42.059 0.234 0.000 1.124 136 L HN 0.055 nan 8.230 nan 0.000 0.456 137 K N 1.381 121.910 120.400 0.215 0.000 2.464 137 K HA 0.841 5.160 4.320 -0.000 0.000 0.253 137 K C -1.341 175.315 176.600 0.093 0.000 0.933 137 K CA -0.710 55.651 56.287 0.123 0.000 0.801 137 K CB 2.500 35.060 32.500 0.100 0.000 1.271 137 K HN 0.665 nan 8.250 nan 0.000 0.430 138 A N 2.241 125.035 122.820 -0.043 0.000 2.539 138 A HA 0.522 4.842 4.320 -0.000 0.000 0.296 138 A C -1.437 176.144 177.584 -0.005 0.000 1.073 138 A CA -0.956 50.995 52.037 -0.144 0.000 0.700 138 A CB 1.090 19.791 19.000 -0.499 0.000 1.296 138 A HN 0.852 nan 8.150 nan 0.000 0.405 139 N N 0.266 118.994 118.700 0.045 0.000 2.438 139 N HA 0.479 5.219 4.740 -0.000 0.000 0.282 139 N C -1.046 174.543 175.510 0.132 0.000 1.037 139 N CA -0.503 52.642 53.050 0.159 0.000 0.942 139 N CB 1.841 40.400 38.487 0.121 0.000 1.136 139 N HN 0.485 nan 8.380 nan 0.000 0.481 140 L N 4.407 125.733 121.223 0.172 0.000 2.262 140 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 140 L C -1.212 175.706 176.870 0.080 0.000 1.035 140 L CA -0.327 54.582 54.840 0.115 0.000 0.820 140 L CB 0.313 42.451 42.059 0.131 0.000 1.204 140 L HN 0.498 nan 8.230 nan 0.000 0.424 141 I N 6.494 127.067 120.570 0.005 0.000 2.339 141 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 141 I C -0.383 175.648 176.117 -0.144 0.000 0.994 141 I CA -0.374 60.911 61.300 -0.024 0.000 1.191 141 I CB 1.298 39.259 38.000 -0.065 0.000 1.343 141 I HN 0.482 nan 8.210 nan 0.000 0.458 142 I N 5.729 126.205 120.570 -0.156 0.000 2.312 142 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 142 I C 1.002 176.962 176.117 -0.261 0.000 1.008 142 I CA -0.179 60.954 61.300 -0.278 0.000 1.226 142 I CB 1.282 39.098 38.000 -0.306 0.000 1.371 142 I HN 0.642 nan 8.210 nan 0.000 0.468 143 G N 0.000 108.557 108.800 -0.406 0.000 5.446 143 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 143 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 143 G CA 0.000 44.921 45.100 -0.298 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925