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 3g7y_1_A DATA FIRST_RESID 9 DATA SEQUENCE DILQLKDDTG VITVTADNYP LLSRGVPGYF NILYITMRGT NSNGMSCQLC DATA SEQUENCE HDFEKTYHAV ADVIRSQAPQ SLNLFFTVDV NEVPQLVKDL KLQNVPHLVV DATA SEQUENCE YPPAESNKQS QFEWKTSPFY QYSLVPENAE NTLQFGDFLA KILNISITVP DATA SEQUENCE QAF 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.300 176.300 -0.001 0.000 2.045 9 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 9 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 10 I N 1.320 121.885 120.570 -0.009 0.000 2.179 10 I HA -0.195 3.969 4.170 -0.009 0.000 0.242 10 I C 2.179 178.285 176.117 -0.019 0.000 1.088 10 I CA 1.071 62.374 61.300 0.006 0.000 1.357 10 I CB -0.109 37.897 38.000 0.009 0.000 1.051 10 I HN -0.045 nan 8.210 nan 0.000 0.409 11 L N 0.251 121.436 121.223 -0.063 0.000 2.187 11 L HA -0.229 4.106 4.340 -0.009 0.000 0.213 11 L C 2.350 179.203 176.870 -0.028 0.000 1.100 11 L CA 1.392 56.189 54.840 -0.072 0.000 0.765 11 L CB -0.629 41.384 42.059 -0.076 0.000 0.904 11 L HN 0.230 nan 8.230 nan 0.000 0.437 12 Q N -0.607 119.186 119.800 -0.011 0.000 2.444 12 Q HA 0.036 4.371 4.340 -0.009 0.000 0.206 12 Q C 1.821 177.828 176.000 0.011 0.000 0.948 12 Q CA 0.723 56.527 55.803 0.002 0.000 0.946 12 Q CB -0.057 28.684 28.738 0.005 0.000 1.027 12 Q HN 0.494 nan 8.270 nan 0.000 0.513 13 L N -0.075 121.157 121.223 0.015 0.000 2.478 13 L HA 0.012 4.347 4.340 -0.009 0.000 0.223 13 L C 0.339 177.226 176.870 0.028 0.000 1.140 13 L CA 0.334 55.195 54.840 0.034 0.000 0.842 13 L CB -0.205 41.892 42.059 0.064 0.000 0.953 13 L HN -0.004 nan 8.230 nan 0.000 0.452 14 K N 1.875 122.277 120.400 0.004 0.000 2.447 14 K HA 0.014 4.329 4.320 -0.009 0.000 0.281 14 K C -0.002 176.608 176.600 0.017 0.000 1.031 14 K CA -0.293 55.995 56.287 0.001 0.000 1.019 14 K CB 0.345 32.837 32.500 -0.013 0.000 0.918 14 K HN 0.114 nan 8.250 nan 0.000 0.476 15 D N 1.373 121.793 120.400 0.033 0.000 2.356 15 D HA -0.083 4.552 4.640 -0.009 0.000 0.258 15 D C 0.574 176.882 176.300 0.014 0.000 1.279 15 D CA -0.310 53.709 54.000 0.032 0.000 1.016 15 D CB 0.307 41.138 40.800 0.052 0.000 1.107 15 D HN 0.548 nan 8.370 nan 0.000 0.544 16 D N -2.565 117.838 120.400 0.005 0.000 2.350 16 D HA -0.141 4.494 4.640 -0.009 0.000 0.216 16 D C 1.519 177.806 176.300 -0.023 0.000 0.968 16 D CA 1.421 55.414 54.000 -0.012 0.000 0.894 16 D CB -0.862 39.928 40.800 -0.018 0.000 0.909 16 D HN 0.482 nan 8.370 nan 0.000 0.520 17 T N -4.515 110.033 114.554 -0.009 0.000 3.107 17 T HA 0.368 4.712 4.350 -0.009 0.000 0.249 17 T C 1.737 176.427 174.700 -0.016 0.000 1.096 17 T CA 0.158 62.257 62.100 -0.002 0.000 1.012 17 T CB -0.151 68.737 68.868 0.034 0.000 0.977 17 T HN 0.397 nan 8.240 nan 0.000 0.527 18 G N 0.569 109.356 108.800 -0.022 0.000 2.136 18 G HA2 -0.189 3.765 3.960 -0.009 0.000 0.242 18 G HA3 -0.189 3.765 3.960 -0.009 0.000 0.242 18 G C -0.078 174.789 174.900 -0.056 0.000 0.989 18 G CA 0.004 45.073 45.100 -0.052 0.000 0.682 18 G HN 0.754 nan 8.290 nan 0.000 0.522 19 V N 1.041 120.953 119.914 -0.002 0.000 2.513 19 V HA 0.650 4.765 4.120 -0.009 0.000 0.299 19 V C 0.579 176.711 176.094 0.063 0.000 1.035 19 V CA -0.908 61.409 62.300 0.028 0.000 0.889 19 V CB 1.953 33.813 31.823 0.061 0.000 0.988 19 V HN 0.289 nan 8.190 nan 0.000 0.440 20 I N 2.965 123.547 120.570 0.021 0.000 2.336 20 I HA 0.316 4.481 4.170 -0.009 0.000 0.292 20 I C 0.366 176.625 176.117 0.237 0.000 0.991 20 I CA -0.084 61.254 61.300 0.063 0.000 1.227 20 I CB 1.667 39.611 38.000 -0.092 0.000 1.366 20 I HN 0.542 nan 8.210 nan 0.000 0.466 21 T N 5.925 120.618 114.554 0.232 0.000 2.749 21 T HA 0.258 4.603 4.350 -0.009 0.000 0.295 21 T C 0.182 175.062 174.700 0.301 0.000 0.936 21 T CA -0.441 61.815 62.100 0.259 0.000 1.060 21 T CB 0.951 69.931 68.868 0.188 0.000 0.904 21 T HN 0.190 nan 8.240 nan 0.000 0.500 22 V N 5.070 125.198 119.914 0.357 0.000 2.614 22 V HA 0.407 4.522 4.120 -0.009 0.000 0.291 22 V C 1.022 177.248 176.094 0.220 0.000 1.049 22 V CA -0.365 62.143 62.300 0.347 0.000 1.038 22 V CB 0.761 32.832 31.823 0.413 0.000 0.980 22 V HN 1.117 nan 8.190 nan 0.000 0.481 23 T N 1.369 116.039 114.554 0.193 0.000 2.888 23 T HA 0.680 5.025 4.350 -0.009 0.000 0.288 23 T C 0.928 175.705 174.700 0.129 0.000 1.063 23 T CA -0.115 62.063 62.100 0.131 0.000 1.010 23 T CB 1.953 70.887 68.868 0.110 0.000 1.214 23 T HN 0.648 nan 8.240 nan 0.000 0.533 24 A N -0.192 122.679 122.820 0.086 0.000 2.067 24 A HA 0.050 4.365 4.320 -0.009 0.000 0.219 24 A C 1.838 179.487 177.584 0.108 0.000 1.158 24 A CA 1.858 53.946 52.037 0.084 0.000 0.661 24 A CB -1.107 17.920 19.000 0.046 0.000 0.801 24 A HN 0.950 nan 8.150 nan 0.000 0.452 25 D N 0.487 120.940 120.400 0.089 0.000 2.149 25 D HA -0.131 4.504 4.640 -0.009 0.000 0.206 25 D C 1.560 177.898 176.300 0.063 0.000 0.967 25 D CA 1.410 55.450 54.000 0.066 0.000 0.848 25 D CB -0.197 40.634 40.800 0.052 0.000 0.998 25 D HN 0.505 nan 8.370 nan 0.000 0.474 26 N N -0.655 118.096 118.700 0.085 0.000 2.353 26 N HA -0.122 4.613 4.740 -0.009 0.000 0.185 26 N C 1.545 177.076 175.510 0.034 0.000 1.098 26 N CA 0.254 53.340 53.050 0.060 0.000 0.872 26 N CB -0.874 37.667 38.487 0.091 0.000 0.970 26 N HN 0.296 nan 8.380 nan 0.000 0.467 27 Y N 2.177 122.451 120.300 -0.044 0.000 2.145 27 Y HA 0.091 4.638 4.550 -0.004 0.000 0.286 27 Y C -0.892 174.872 175.900 -0.228 0.000 1.145 27 Y CA 1.242 59.272 58.100 -0.116 0.000 1.148 27 Y CB -1.271 37.165 38.460 -0.039 0.000 0.981 27 Y HN 0.038 nan 8.280 nan 0.000 0.507 28 P HA -0.215 nan 4.420 nan 0.000 0.216 28 P C 1.798 178.810 177.300 -0.480 0.000 1.150 28 P CA 1.811 64.588 63.100 -0.538 0.000 0.843 28 P CB -0.182 31.381 31.700 -0.229 0.000 0.787 29 L N -1.120 119.906 121.223 -0.328 0.000 2.023 29 L HA -0.070 4.264 4.340 -0.009 0.000 0.205 29 L C 2.197 178.852 176.870 -0.358 0.000 1.073 29 L CA 1.711 56.394 54.840 -0.261 0.000 0.745 29 L CB -1.376 40.601 42.059 -0.137 0.000 0.900 29 L HN -0.158 nan 8.230 nan 0.000 0.435 30 L N -0.126 120.854 121.223 -0.405 0.000 2.079 30 L HA -0.190 4.145 4.340 -0.009 0.000 0.210 30 L C 2.608 178.765 176.870 -1.189 0.000 1.081 30 L CA 1.492 56.013 54.840 -0.531 0.000 0.752 30 L CB -0.990 40.865 42.059 -0.341 0.000 0.896 30 L HN 0.552 nan 8.230 nan 0.000 0.433 31 S N -0.637 114.134 115.700 -1.549 0.000 2.507 31 S HA -0.138 4.327 4.470 -0.009 0.000 0.235 31 S C 1.877 175.822 174.600 -1.092 0.000 0.988 31 S CA 0.558 57.556 58.200 -2.003 0.000 0.944 31 S CB -0.229 62.081 63.200 -1.483 0.000 0.762 31 S HN 0.269 nan 8.310 nan 0.000 0.526 32 R N 1.542 121.673 120.500 -0.615 0.000 2.310 32 R HA 0.400 4.734 4.340 -0.009 0.000 0.202 32 R C 1.404 177.765 176.300 0.102 0.000 0.933 32 R CA 0.517 56.497 56.100 -0.201 0.000 1.054 32 R CB -0.598 29.592 30.300 -0.184 0.000 0.985 32 R HN 0.600 nan 8.270 nan 0.000 0.489 33 G N -0.699 108.107 108.800 0.009 0.000 2.877 33 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.279 33 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.279 33 G C -0.945 173.931 174.900 -0.040 0.000 1.431 33 G CA -0.402 44.735 45.100 0.061 0.000 0.883 33 G HN 0.084 nan 8.290 nan 0.000 0.547 34 V N 1.788 121.680 119.914 -0.036 0.000 2.483 34 V HA 0.499 4.614 4.120 -0.009 0.000 0.297 34 V C -1.995 174.119 176.094 0.033 0.000 1.027 34 V CA -1.196 61.099 62.300 -0.007 0.000 0.855 34 V CB 2.187 33.980 31.823 -0.049 0.000 0.995 34 V HN 0.713 nan 8.190 nan 0.000 0.424 35 P HA 0.151 nan 4.420 nan 0.000 0.258 35 P C 1.082 178.417 177.300 0.057 0.000 1.172 35 P CA 1.724 64.816 63.100 -0.013 0.000 0.762 35 P CB 0.397 32.097 31.700 0.000 0.000 0.764 36 G N 1.909 110.670 108.800 -0.065 0.000 2.253 36 G HA2 -0.281 3.674 3.960 -0.009 0.000 0.251 36 G HA3 -0.281 3.674 3.960 -0.009 0.000 0.251 36 G C -0.231 174.548 174.900 -0.201 0.000 0.998 36 G CA -0.351 44.667 45.100 -0.137 0.000 0.621 36 G HN 0.455 nan 8.290 nan 0.000 0.524 37 Y N 0.374 120.612 120.300 -0.103 0.000 2.313 37 Y HA 0.645 5.190 4.550 -0.010 0.000 0.332 37 Y C 0.852 176.737 175.900 -0.024 0.000 1.071 37 Y CA -1.017 57.087 58.100 0.006 0.000 1.169 37 Y CB 0.539 39.056 38.460 0.095 0.000 1.192 37 Y HN 0.089 nan 8.280 nan 0.000 0.487 38 F N 2.077 122.139 119.950 0.187 0.000 2.459 38 F HA 0.135 4.658 4.527 -0.006 0.000 0.346 38 F C 0.337 176.323 175.800 0.310 0.000 1.128 38 F CA 0.099 58.217 58.000 0.197 0.000 1.268 38 F CB 0.397 39.453 39.000 0.093 0.000 1.161 38 F HN 0.434 nan 8.300 nan 0.000 0.583 39 N N 3.162 122.205 118.700 0.572 0.000 2.446 39 N HA 0.472 5.206 4.740 -0.009 0.000 0.265 39 N C -1.419 174.355 175.510 0.440 0.000 0.975 39 N CA -0.658 52.767 53.050 0.626 0.000 0.928 39 N CB 1.343 40.235 38.487 0.675 0.000 1.160 39 N HN 0.300 nan 8.380 nan 0.000 0.495 40 I N 2.747 123.505 120.570 0.314 0.000 2.304 40 I HA 0.197 4.361 4.170 -0.009 0.000 0.291 40 I C -0.731 175.607 176.117 0.368 0.000 1.018 40 I CA -0.454 60.959 61.300 0.189 0.000 1.260 40 I CB 0.915 38.790 38.000 -0.208 0.000 1.390 40 I HN 0.375 nan 8.210 nan 0.000 0.475 41 L N 8.460 129.813 121.223 0.216 0.000 2.316 41 L HA 0.419 4.754 4.340 -0.009 0.000 0.280 41 L C -1.271 175.677 176.870 0.131 0.000 1.006 41 L CA -0.559 54.346 54.840 0.109 0.000 0.836 41 L CB 0.601 42.484 42.059 -0.292 0.000 1.221 41 L HN 0.398 nan 8.230 nan 0.000 0.418 42 Y N 6.177 126.449 120.300 -0.046 0.000 2.404 42 Y HA 0.490 5.034 4.550 -0.009 0.000 0.344 42 Y C -0.326 175.524 175.900 -0.083 0.000 0.995 42 Y CA -0.995 56.968 58.100 -0.228 0.000 1.201 42 Y CB 0.493 38.526 38.460 -0.711 0.000 1.151 42 Y HN 0.495 nan 8.280 nan 0.000 0.517 43 I N 6.891 127.263 120.570 -0.330 0.000 2.312 43 I HA 0.283 4.448 4.170 -0.009 0.000 0.290 43 I C 0.313 176.114 176.117 -0.528 0.000 1.008 43 I CA -0.154 60.959 61.300 -0.312 0.000 1.226 43 I CB 1.185 39.106 38.000 -0.133 0.000 1.371 43 I HN 0.604 nan 8.210 nan 0.000 0.468 44 T N 6.143 120.417 114.554 -0.466 0.000 2.654 44 T HA 0.678 5.022 4.350 -0.009 0.000 0.289 44 T C -1.328 173.267 174.700 -0.175 0.000 1.062 44 T CA -0.723 61.117 62.100 -0.433 0.000 1.041 44 T CB 1.896 70.393 68.868 -0.619 0.000 1.417 44 T HN 0.565 nan 8.240 nan 0.000 0.510 45 M N 1.883 121.424 119.600 -0.099 0.000 2.272 45 M HA 0.422 4.896 4.480 -0.009 0.000 0.240 45 M C -0.191 176.119 176.300 0.016 0.000 0.991 45 M CA -0.419 54.862 55.300 -0.032 0.000 1.008 45 M CB 1.138 33.721 32.600 -0.028 0.000 2.221 45 M HN 0.671 nan 8.290 nan 0.000 0.469 46 R N 1.679 122.202 120.500 0.038 0.000 2.223 46 R HA 0.243 4.578 4.340 -0.009 0.000 0.198 46 R C 1.156 177.494 176.300 0.064 0.000 0.984 46 R CA 0.683 56.829 56.100 0.077 0.000 1.018 46 R CB 0.474 30.830 30.300 0.093 0.000 0.945 46 R HN 0.753 nan 8.270 nan 0.000 0.479 47 G N 0.321 109.145 108.800 0.040 0.000 2.582 47 G HA2 0.143 4.098 3.960 -0.009 0.000 0.232 47 G HA3 0.143 4.098 3.960 -0.009 0.000 0.232 47 G C -0.104 174.807 174.900 0.020 0.000 1.458 47 G CA -0.271 44.847 45.100 0.029 0.000 1.062 47 G HN 0.189 nan 8.290 nan 0.000 0.566 48 T N -1.387 113.174 114.554 0.012 0.000 2.902 48 T HA 0.458 4.802 4.350 -0.009 0.000 0.280 48 T C 0.458 175.160 174.700 0.003 0.000 0.992 48 T CA -0.552 61.552 62.100 0.006 0.000 1.015 48 T CB 1.251 70.120 68.868 0.003 0.000 1.044 48 T HN 0.693 nan 8.240 nan 0.000 0.520 49 N N 0.372 119.072 118.700 0.000 0.000 2.328 49 N HA 0.177 4.912 4.740 -0.009 0.000 0.277 49 N C 1.405 176.914 175.510 -0.002 0.000 1.286 49 N CA -0.290 52.759 53.050 -0.002 0.000 0.949 49 N CB -0.280 38.205 38.487 -0.004 0.000 1.136 49 N HN 0.549 nan 8.380 nan 0.000 0.550 50 S N -1.281 114.417 115.700 -0.003 0.000 2.399 50 S HA -0.104 4.361 4.470 -0.009 0.000 0.231 50 S C 0.856 175.454 174.600 -0.002 0.000 1.022 50 S CA 1.082 59.281 58.200 -0.002 0.000 0.983 50 S CB -1.010 62.188 63.200 -0.003 0.000 0.803 50 S HN 0.591 nan 8.310 nan 0.000 0.480 51 N N 0.191 118.889 118.700 -0.003 0.000 2.521 51 N HA 0.162 4.897 4.740 -0.009 0.000 0.188 51 N C 1.050 176.558 175.510 -0.003 0.000 1.146 51 N CA 0.337 53.386 53.050 -0.003 0.000 0.893 51 N CB 0.015 38.500 38.487 -0.004 0.000 0.975 51 N HN 0.518 nan 8.380 nan 0.000 0.451 52 G N 0.682 109.481 108.800 -0.002 0.000 2.148 52 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.254 52 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.254 52 G C 0.001 174.899 174.900 -0.003 0.000 0.981 52 G CA -0.033 45.066 45.100 -0.002 0.000 0.670 52 G HN 0.112 nan 8.290 nan 0.000 0.528 53 M N 0.977 120.575 119.600 -0.004 0.000 2.209 53 M HA 0.567 5.042 4.480 -0.009 0.000 0.355 53 M C 0.864 177.162 176.300 -0.003 0.000 1.171 53 M CA -0.724 54.573 55.300 -0.005 0.000 1.069 53 M CB 1.211 33.807 32.600 -0.005 0.000 1.622 53 M HN 0.125 nan 8.290 nan 0.000 0.459 54 S N 1.078 116.775 115.700 -0.005 0.000 2.617 54 S HA 0.246 4.711 4.470 -0.009 0.000 0.259 54 S C -0.502 174.102 174.600 0.006 0.000 1.301 54 S CA -0.445 57.755 58.200 -0.001 0.000 0.984 54 S CB 0.565 63.757 63.200 -0.013 0.000 0.954 54 S HN 0.877 nan 8.310 nan 0.000 0.572 55 C N 3.181 122.493 119.300 0.021 0.000 2.409 55 C HA 0.498 4.953 4.460 -0.009 0.000 0.297 55 C C 1.200 176.227 174.990 0.062 0.000 1.083 55 C CA -0.625 58.411 59.018 0.029 0.000 1.515 55 C CB -0.444 27.310 27.740 0.023 0.000 1.869 55 C HN 1.057 nan 8.230 nan 0.000 0.413 56 Q N 2.504 122.331 119.800 0.046 0.000 2.124 56 Q HA -0.123 4.211 4.340 -0.009 0.000 0.202 56 Q C 1.699 177.772 176.000 0.122 0.000 0.977 56 Q CA 1.901 57.745 55.803 0.069 0.000 0.850 56 Q CB -0.180 28.578 28.738 0.034 0.000 0.901 56 Q HN 0.862 nan 8.270 nan 0.000 0.429 57 L N -0.377 120.897 121.223 0.085 0.000 2.017 57 L HA -0.179 4.155 4.340 -0.009 0.000 0.208 57 L C 2.121 179.090 176.870 0.166 0.000 1.073 57 L CA 1.789 56.684 54.840 0.091 0.000 0.745 57 L CB -1.151 40.921 42.059 0.020 0.000 0.894 57 L HN 0.397 nan 8.230 nan 0.000 0.432 58 C N -0.653 118.741 119.300 0.156 0.000 2.393 58 C HA -0.245 4.209 4.460 -0.009 0.000 0.276 58 C C 2.777 177.948 174.990 0.302 0.000 1.215 58 C CA 1.097 60.255 59.018 0.233 0.000 1.743 58 C CB -1.578 26.228 27.740 0.110 0.000 2.044 58 C HN 0.683 nan 8.230 nan 0.000 0.464 59 H N 1.071 120.229 119.070 0.147 0.000 2.352 59 H HA -0.139 4.411 4.556 -0.009 0.000 0.299 59 H C 1.654 177.053 175.328 0.120 0.000 1.097 59 H CA 2.133 58.257 56.048 0.127 0.000 1.311 59 H CB -0.395 29.414 29.762 0.079 0.000 1.377 59 H HN 0.452 nan 8.280 nan 0.000 0.504 60 D N 0.131 120.657 120.400 0.210 0.000 2.084 60 D HA -0.153 4.481 4.640 -0.009 0.000 0.194 60 D C 2.074 178.418 176.300 0.072 0.000 0.990 60 D CA 0.859 54.941 54.000 0.137 0.000 0.826 60 D CB -0.820 40.078 40.800 0.164 0.000 0.971 60 D HN 0.325 nan 8.370 nan 0.000 0.453 61 F N 1.680 121.610 119.950 -0.033 0.000 2.293 61 F HA -0.103 4.418 4.527 -0.009 0.000 0.300 61 F C 2.224 177.869 175.800 -0.258 0.000 1.086 61 F CA 1.031 58.938 58.000 -0.154 0.000 1.375 61 F CB -0.029 38.865 39.000 -0.177 0.000 1.045 61 F HN -0.158 nan 8.300 nan 0.000 0.516 62 E N 0.798 120.911 120.200 -0.144 0.000 2.086 62 E HA -0.257 4.087 4.350 -0.009 0.000 0.200 62 E C 2.012 178.531 176.600 -0.135 0.000 1.012 62 E CA 2.142 58.465 56.400 -0.129 0.000 0.812 62 E CB -0.135 29.611 29.700 0.076 0.000 0.743 62 E HN 0.281 nan 8.360 nan 0.000 0.453 63 K N -0.518 119.778 120.400 -0.174 0.000 2.103 63 K HA -0.037 4.278 4.320 -0.009 0.000 0.204 63 K C 2.304 178.791 176.600 -0.187 0.000 1.052 63 K CA 1.525 57.731 56.287 -0.135 0.000 0.945 63 K CB -0.526 31.895 32.500 -0.132 0.000 0.722 63 K HN 0.184 nan 8.250 nan 0.000 0.443 64 T N 1.260 115.617 114.554 -0.329 0.000 2.777 64 T HA -0.155 4.190 4.350 -0.009 0.000 0.266 64 T C 1.645 176.031 174.700 -0.522 0.000 1.040 64 T CA 1.016 62.875 62.100 -0.401 0.000 1.141 64 T CB -0.409 68.171 68.868 -0.481 0.000 0.868 64 T HN 0.167 nan 8.240 nan 0.000 0.444 65 Y N 1.682 121.350 120.300 -1.054 0.000 2.081 65 Y HA -0.247 4.297 4.550 -0.010 0.000 0.280 65 Y C 2.381 178.023 175.900 -0.431 0.000 1.163 65 Y CA 1.492 59.073 58.100 -0.865 0.000 1.135 65 Y CB -0.867 36.972 38.460 -1.034 0.000 0.970 65 Y HN 0.396 nan 8.280 nan 0.000 0.498 66 H N -0.970 117.881 119.070 -0.365 0.000 2.389 66 H HA -0.030 4.521 4.556 -0.009 0.000 0.299 66 H C 2.279 177.413 175.328 -0.323 0.000 1.081 66 H CA 1.327 57.148 56.048 -0.379 0.000 1.345 66 H CB -0.254 29.369 29.762 -0.232 0.000 1.393 66 H HN 0.436 nan 8.280 nan 0.000 0.520 67 A N 0.142 122.888 122.820 -0.123 0.000 1.877 67 A HA -0.149 4.166 4.320 -0.009 0.000 0.216 67 A C 2.537 180.043 177.584 -0.130 0.000 1.186 67 A CA 1.751 53.723 52.037 -0.108 0.000 0.620 67 A CB -0.813 18.141 19.000 -0.077 0.000 0.822 67 A HN 0.245 nan 8.150 nan 0.000 0.443 68 V N -0.132 119.714 119.914 -0.114 0.000 2.358 68 V HA -0.209 3.906 4.120 -0.009 0.000 0.246 68 V C 3.057 179.018 176.094 -0.221 0.000 1.047 68 V CA 1.743 64.001 62.300 -0.071 0.000 1.035 68 V CB -1.321 30.582 31.823 0.134 0.000 0.658 68 V HN 0.627 nan 8.190 nan 0.000 0.452 69 A N 0.461 122.977 122.820 -0.506 0.000 1.884 69 A HA -0.328 3.987 4.320 -0.009 0.000 0.219 69 A C 1.972 179.231 177.584 -0.542 0.000 1.197 69 A CA 2.442 53.863 52.037 -1.028 0.000 0.637 69 A CB -0.836 17.247 19.000 -1.528 0.000 0.827 69 A HN 0.553 nan 8.150 nan 0.000 0.450 70 D N -0.465 119.726 120.400 -0.349 0.000 2.123 70 D HA -0.100 4.534 4.640 -0.009 0.000 0.196 70 D C 2.049 178.259 176.300 -0.150 0.000 0.992 70 D CA 1.401 55.277 54.000 -0.207 0.000 0.833 70 D CB -0.630 40.086 40.800 -0.140 0.000 0.954 70 D HN 0.230 nan 8.370 nan 0.000 0.455 71 V N 1.095 120.927 119.914 -0.135 0.000 2.295 71 V HA -0.223 3.892 4.120 -0.009 0.000 0.246 71 V C 2.521 178.566 176.094 -0.081 0.000 1.049 71 V CA 1.223 63.469 62.300 -0.090 0.000 1.024 71 V CB -0.383 31.396 31.823 -0.073 0.000 0.648 71 V HN 0.184 nan 8.190 nan 0.000 0.447 72 I N -0.382 120.133 120.570 -0.091 0.000 2.286 72 I HA -0.243 3.922 4.170 -0.009 0.000 0.248 72 I C 2.726 178.824 176.117 -0.032 0.000 1.115 72 I CA 1.631 62.904 61.300 -0.045 0.000 1.392 72 I CB -0.419 37.595 38.000 0.023 0.000 1.065 72 I HN 0.219 nan 8.210 nan 0.000 0.418 73 R N 0.224 120.683 120.500 -0.068 0.000 2.120 73 R HA -0.180 4.155 4.340 -0.009 0.000 0.234 73 R C 2.381 178.661 176.300 -0.034 0.000 1.123 73 R CA 1.797 57.871 56.100 -0.044 0.000 0.975 73 R CB -0.107 30.139 30.300 -0.090 0.000 0.866 73 R HN 0.246 nan 8.270 nan 0.000 0.446 74 S N -0.495 115.176 115.700 -0.047 0.000 2.421 74 S HA -0.011 4.454 4.470 -0.009 0.000 0.224 74 S C 1.486 176.069 174.600 -0.028 0.000 1.035 74 S CA 0.491 58.670 58.200 -0.036 0.000 0.953 74 S CB 0.236 63.411 63.200 -0.043 0.000 0.810 74 S HN 0.463 nan 8.310 nan 0.000 0.497 75 Q N -0.198 119.582 119.800 -0.032 0.000 2.319 75 Q HA 0.439 4.774 4.340 -0.009 0.000 0.209 75 Q C 0.276 176.260 176.000 -0.027 0.000 0.884 75 Q CA 0.367 56.152 55.803 -0.029 0.000 0.938 75 Q CB 0.768 29.485 28.738 -0.034 0.000 1.098 75 Q HN 0.486 nan 8.270 nan 0.000 0.517 76 A N 1.446 124.252 122.820 -0.022 0.000 3.308 76 A HA 0.270 4.585 4.320 -0.009 0.000 0.275 76 A C -2.009 175.574 177.584 -0.002 0.000 0.950 76 A CA -0.945 51.080 52.037 -0.019 0.000 0.987 76 A CB 0.327 19.309 19.000 -0.030 0.000 1.146 76 A HN -0.039 nan 8.150 nan 0.000 0.488 77 P HA -0.212 nan 4.420 nan 0.000 0.218 77 P C 0.949 178.261 177.300 0.021 0.000 1.148 77 P CA 1.218 64.326 63.100 0.013 0.000 0.822 77 P CB 0.312 32.016 31.700 0.006 0.000 0.784 78 Q N -0.056 119.748 119.800 0.007 0.000 2.297 78 Q HA 0.008 4.342 4.340 -0.009 0.000 0.204 78 Q C 1.143 177.139 176.000 -0.007 0.000 0.962 78 Q CA 0.398 56.202 55.803 0.001 0.000 0.879 78 Q CB -0.770 27.962 28.738 -0.009 0.000 0.947 78 Q HN 0.183 nan 8.270 nan 0.000 0.462 79 S N 0.819 116.519 115.700 -0.001 0.000 2.575 79 S HA -0.004 4.461 4.470 -0.009 0.000 0.295 79 S C 0.304 174.906 174.600 0.003 0.000 1.267 79 S CA -0.159 58.038 58.200 -0.006 0.000 1.074 79 S CB 0.029 63.224 63.200 -0.008 0.000 0.829 79 S HN 0.232 nan 8.310 nan 0.000 0.497 80 L N 5.955 127.143 121.223 -0.057 0.000 2.399 80 L HA 0.286 4.620 4.340 -0.009 0.000 0.257 80 L C 0.106 177.033 176.870 0.095 0.000 1.236 80 L CA -0.538 54.129 54.840 -0.289 0.000 1.144 80 L CB -0.979 40.742 42.059 -0.563 0.000 1.379 80 L HN 0.702 nan 8.230 nan 0.000 0.414 81 N N 2.353 121.236 118.700 0.305 0.000 2.284 81 N HA 0.750 5.485 4.740 -0.009 0.000 0.289 81 N C -1.289 174.448 175.510 0.378 0.000 1.179 81 N CA -0.809 52.451 53.050 0.349 0.000 0.774 81 N CB 1.774 40.319 38.487 0.097 0.000 1.548 81 N HN 0.131 nan 8.380 nan 0.000 0.473 82 L N 0.978 122.367 121.223 0.277 0.000 2.381 82 L HA 0.543 4.878 4.340 -0.009 0.000 0.274 82 L C -1.208 175.635 176.870 -0.045 0.000 0.988 82 L CA -0.785 54.116 54.840 0.102 0.000 0.824 82 L CB 1.357 43.463 42.059 0.078 0.000 1.263 82 L HN 0.526 nan 8.230 nan 0.000 0.410 83 F N 2.746 122.608 119.950 -0.147 0.000 2.410 83 F HA 0.524 5.045 4.527 -0.009 0.000 0.349 83 F C -0.138 175.561 175.800 -0.168 0.000 1.117 83 F CA -0.099 57.889 58.000 -0.019 0.000 1.104 83 F CB 0.850 39.776 39.000 -0.123 0.000 1.122 83 F HN 0.128 nan 8.300 nan 0.000 0.483 84 F N 0.566 120.784 119.950 0.448 0.000 2.561 84 F HA 0.650 5.171 4.527 -0.011 0.000 0.321 84 F C 0.064 176.102 175.800 0.397 0.000 1.065 84 F CA -0.812 57.418 58.000 0.384 0.000 0.934 84 F CB 2.259 41.465 39.000 0.343 0.000 1.215 84 F HN 0.151 nan 8.300 nan 0.000 0.471 85 T N 1.901 116.764 114.554 0.515 0.000 2.881 85 T HA 0.540 4.884 4.350 -0.009 0.000 0.290 85 T C -1.543 173.315 174.700 0.263 0.000 1.000 85 T CA -0.597 61.723 62.100 0.366 0.000 0.978 85 T CB 1.872 70.966 68.868 0.376 0.000 0.997 85 T HN 0.459 nan 8.240 nan 0.000 0.443 86 V N 3.177 123.170 119.914 0.132 0.000 2.656 86 V HA 0.526 4.641 4.120 -0.009 0.000 0.307 86 V C -1.135 174.951 176.094 -0.013 0.000 1.051 86 V CA -0.776 61.573 62.300 0.083 0.000 0.893 86 V CB 1.858 33.725 31.823 0.073 0.000 0.999 86 V HN 0.906 nan 8.190 nan 0.000 0.426 87 D N 4.066 124.468 120.400 0.004 0.000 2.198 87 D HA 0.201 4.835 4.640 -0.009 0.000 0.245 87 D C 1.048 177.326 176.300 -0.036 0.000 1.079 87 D CA -0.066 53.918 54.000 -0.025 0.000 0.854 87 D CB 2.288 43.092 40.800 0.008 0.000 1.148 87 D HN 0.533 nan 8.370 nan 0.000 0.456 88 V N 1.938 121.820 119.914 -0.053 0.000 2.913 88 V HA -0.125 3.990 4.120 -0.009 0.000 0.260 88 V C 1.185 177.256 176.094 -0.038 0.000 1.098 88 V CA 1.333 63.601 62.300 -0.053 0.000 1.121 88 V CB -0.781 31.012 31.823 -0.050 0.000 0.714 88 V HN 0.447 nan 8.190 nan 0.000 0.487 89 N N 0.224 118.909 118.700 -0.024 0.000 2.422 89 N HA 0.043 4.778 4.740 -0.009 0.000 0.181 89 N C 1.632 177.136 175.510 -0.009 0.000 1.080 89 N CA 0.846 53.888 53.050 -0.014 0.000 0.893 89 N CB 0.078 38.562 38.487 -0.005 0.000 0.973 89 N HN 0.654 nan 8.380 nan 0.000 0.456 90 E N -0.162 120.033 120.200 -0.009 0.000 2.340 90 E HA 0.107 4.451 4.350 -0.009 0.000 0.198 90 E C -0.352 176.242 176.600 -0.011 0.000 0.961 90 E CA 0.382 56.783 56.400 0.002 0.000 0.905 90 E CB 0.997 30.710 29.700 0.022 0.000 0.884 90 E HN 0.003 nan 8.360 nan 0.000 0.491 91 V N 3.270 123.158 119.914 -0.043 0.000 2.313 91 V HA 0.116 4.231 4.120 -0.009 0.000 0.262 91 V C -1.916 174.098 176.094 -0.134 0.000 1.011 91 V CA -0.952 61.292 62.300 -0.093 0.000 0.858 91 V CB 1.048 32.787 31.823 -0.140 0.000 1.104 91 V HN 0.041 nan 8.190 nan 0.000 0.456 92 P HA -0.169 nan 4.420 nan 0.000 0.220 92 P C 1.394 178.638 177.300 -0.093 0.000 1.148 92 P CA 1.047 64.103 63.100 -0.073 0.000 0.803 92 P CB 0.730 32.406 31.700 -0.039 0.000 0.782 93 Q N 0.337 120.068 119.800 -0.114 0.000 2.046 93 Q HA -0.103 4.232 4.340 -0.009 0.000 0.200 93 Q C 2.281 178.173 176.000 -0.180 0.000 0.975 93 Q CA 1.103 56.855 55.803 -0.086 0.000 0.836 93 Q CB -1.359 27.390 28.738 0.018 0.000 0.896 93 Q HN 0.182 nan 8.270 nan 0.000 0.428 94 L N -0.615 120.298 121.223 -0.517 0.000 2.079 94 L HA -0.166 4.169 4.340 -0.009 0.000 0.210 94 L C 1.848 178.604 176.870 -0.190 0.000 1.081 94 L CA 1.120 55.643 54.840 -0.529 0.000 0.752 94 L CB -0.191 41.429 42.059 -0.732 0.000 0.896 94 L HN 0.131 nan 8.230 nan 0.000 0.433 95 V N 0.040 119.859 119.914 -0.158 0.000 2.427 95 V HA -0.288 3.827 4.120 -0.009 0.000 0.248 95 V C 2.583 178.641 176.094 -0.060 0.000 1.051 95 V CA 2.172 64.416 62.300 -0.094 0.000 1.048 95 V CB -0.647 31.130 31.823 -0.077 0.000 0.666 95 V HN 0.492 nan 8.190 nan 0.000 0.456 96 K N -0.055 120.316 120.400 -0.049 0.000 2.007 96 K HA -0.190 4.124 4.320 -0.009 0.000 0.206 96 K C 1.915 178.513 176.600 -0.004 0.000 1.047 96 K CA 1.766 58.040 56.287 -0.020 0.000 0.937 96 K CB -0.253 32.241 32.500 -0.010 0.000 0.718 96 K HN 0.392 nan 8.250 nan 0.000 0.438 97 D N 0.942 121.351 120.400 0.014 0.000 2.116 97 D HA -0.167 4.468 4.640 -0.009 0.000 0.193 97 D C 1.577 177.899 176.300 0.037 0.000 0.998 97 D CA 1.094 55.124 54.000 0.050 0.000 0.836 97 D CB -0.054 40.824 40.800 0.130 0.000 0.951 97 D HN 0.150 nan 8.370 nan 0.000 0.449 98 L N 0.210 121.441 121.223 0.012 0.000 2.612 98 L HA 0.099 4.434 4.340 -0.009 0.000 0.230 98 L C 0.481 177.326 176.870 -0.043 0.000 1.140 98 L CA 0.300 55.130 54.840 -0.016 0.000 0.896 98 L CB -0.571 41.451 42.059 -0.061 0.000 1.065 98 L HN -0.019 nan 8.230 nan 0.000 0.447 99 K N -0.442 119.942 120.400 -0.026 0.000 3.012 99 K HA -0.220 4.094 4.320 -0.009 0.000 0.259 99 K C -0.116 176.455 176.600 -0.049 0.000 0.989 99 K CA 0.304 56.576 56.287 -0.025 0.000 0.728 99 K CB -1.993 30.503 32.500 -0.007 0.000 1.260 99 K HN 0.269 nan 8.250 nan 0.000 0.480 100 L N 0.920 122.101 121.223 -0.070 0.000 2.453 100 L HA -0.058 4.277 4.340 -0.009 0.000 0.272 100 L C 1.583 178.435 176.870 -0.031 0.000 1.182 100 L CA 0.559 55.348 54.840 -0.085 0.000 0.858 100 L CB 0.479 42.485 42.059 -0.089 0.000 1.120 100 L HN 0.285 nan 8.230 nan 0.000 0.474 101 Q N 1.738 121.539 119.800 0.002 0.000 2.245 101 Q HA 0.139 4.474 4.340 -0.009 0.000 0.250 101 Q C -0.583 175.445 176.000 0.047 0.000 0.830 101 Q CA -0.054 55.762 55.803 0.023 0.000 0.950 101 Q CB 0.894 29.645 28.738 0.023 0.000 1.124 101 Q HN 0.889 nan 8.270 nan 0.000 0.502 102 N N -1.333 117.431 118.700 0.106 0.000 3.106 102 N HA 0.511 5.246 4.740 -0.009 0.000 0.253 102 N C -1.113 174.466 175.510 0.115 0.000 1.506 102 N CA -0.798 52.301 53.050 0.083 0.000 0.876 102 N CB 1.452 39.966 38.487 0.044 0.000 1.452 102 N HN -0.116 nan 8.380 nan 0.000 0.542 103 V N -4.692 115.209 119.914 -0.021 0.000 3.159 103 V HA 0.840 4.954 4.120 -0.009 0.000 0.308 103 V C -2.781 173.203 176.094 -0.184 0.000 1.190 103 V CA -1.598 60.644 62.300 -0.096 0.000 1.037 103 V CB 1.740 33.522 31.823 -0.069 0.000 1.060 103 V HN 0.900 nan 8.190 nan 0.000 0.437 104 P HA 0.545 nan 4.420 nan 0.000 0.283 104 P C -1.358 175.708 177.300 -0.389 0.000 1.271 104 P CA -0.157 62.800 63.100 -0.238 0.000 0.841 104 P CB 1.103 32.730 31.700 -0.121 0.000 1.122 105 H N 0.409 119.390 119.070 -0.147 0.000 2.622 105 H HA 0.408 4.959 4.556 -0.008 0.000 0.363 105 H C -0.886 174.433 175.328 -0.014 0.000 1.151 105 H CA -0.744 55.249 56.048 -0.092 0.000 1.184 105 H CB 2.383 32.083 29.762 -0.104 0.000 1.643 105 H HN 0.259 nan 8.280 nan 0.000 0.531 106 L N 4.073 125.385 121.223 0.147 0.000 2.372 106 L HA 0.338 4.673 4.340 -0.009 0.000 0.273 106 L C -0.778 176.229 176.870 0.228 0.000 0.989 106 L CA -0.782 54.191 54.840 0.222 0.000 0.841 106 L CB 0.887 43.079 42.059 0.222 0.000 1.225 106 L HN 0.468 nan 8.230 nan 0.000 0.414 107 V N 3.336 123.325 119.914 0.125 0.000 2.960 107 V HA 0.826 4.940 4.120 -0.009 0.000 0.315 107 V C -0.777 175.355 176.094 0.064 0.000 1.087 107 V CA -0.697 61.633 62.300 0.050 0.000 0.982 107 V CB 2.200 33.750 31.823 -0.454 0.000 1.039 107 V HN 0.392 nan 8.190 nan 0.000 0.437 108 V N 3.296 123.304 119.914 0.156 0.000 2.483 108 V HA 0.474 4.589 4.120 -0.009 0.000 0.297 108 V C -1.264 174.940 176.094 0.183 0.000 1.027 108 V CA -0.395 62.031 62.300 0.211 0.000 0.855 108 V CB 1.481 33.489 31.823 0.309 0.000 0.995 108 V HN 0.859 nan 8.190 nan 0.000 0.424 109 Y N 6.763 127.284 120.300 0.368 0.000 2.341 109 Y HA 0.445 4.992 4.550 -0.005 0.000 0.340 109 Y C -1.847 174.312 175.900 0.431 0.000 0.997 109 Y CA -2.588 55.764 58.100 0.419 0.000 1.149 109 Y CB 1.273 40.027 38.460 0.491 0.000 1.171 109 Y HN 0.426 nan 8.280 nan 0.000 0.494 110 P HA 0.113 nan 4.420 nan 0.000 0.272 110 P C -2.665 174.572 177.300 -0.105 0.000 1.240 110 P CA -1.678 61.510 63.100 0.146 0.000 0.791 110 P CB 0.437 32.262 31.700 0.208 0.000 0.978 111 P HA 0.025 nan 4.420 nan 0.000 0.267 111 P C -0.083 177.052 177.300 -0.275 0.000 1.200 111 P CA 0.351 63.197 63.100 -0.425 0.000 0.772 111 P CB 0.005 31.431 31.700 -0.457 0.000 0.855 112 A N 3.021 125.620 122.820 -0.367 0.000 2.483 112 A HA 0.055 4.369 4.320 -0.009 0.000 0.238 112 A C 0.491 178.026 177.584 -0.082 0.000 1.070 112 A CA -0.218 51.754 52.037 -0.107 0.000 0.770 112 A CB -0.268 18.682 19.000 -0.082 0.000 1.008 112 A HN 0.502 nan 8.150 nan 0.000 0.497 113 E N 2.009 122.202 120.200 -0.012 0.000 2.415 113 E HA 0.027 4.372 4.350 -0.009 0.000 0.263 113 E C 1.142 177.730 176.600 -0.020 0.000 0.995 113 E CA 0.376 56.767 56.400 -0.016 0.000 0.915 113 E CB 0.496 30.201 29.700 0.009 0.000 0.951 113 E HN 0.644 nan 8.360 nan 0.000 0.449 114 S N 3.334 119.016 115.700 -0.031 0.000 2.368 114 S HA -0.234 4.231 4.470 -0.009 0.000 0.226 114 S C 1.466 176.060 174.600 -0.011 0.000 1.044 114 S CA 1.728 59.912 58.200 -0.026 0.000 1.062 114 S CB -0.239 62.947 63.200 -0.024 0.000 0.931 114 S HN 0.626 nan 8.310 nan 0.000 0.440 115 N N 1.243 119.941 118.700 -0.005 0.000 2.513 115 N HA -0.136 4.599 4.740 -0.009 0.000 0.187 115 N C 0.530 176.046 175.510 0.009 0.000 1.056 115 N CA 0.834 53.885 53.050 0.002 0.000 0.907 115 N CB -0.159 38.330 38.487 0.003 0.000 0.954 115 N HN 0.420 nan 8.380 nan 0.000 0.445 116 K N -0.296 120.113 120.400 0.016 0.000 2.646 116 K HA 0.119 4.434 4.320 -0.009 0.000 0.206 116 K C 0.890 177.521 176.600 0.051 0.000 1.069 116 K CA -0.241 56.066 56.287 0.034 0.000 1.067 116 K CB 0.739 33.266 32.500 0.046 0.000 0.807 116 K HN -0.050 nan 8.250 nan 0.000 0.482 117 Q N 1.448 121.265 119.800 0.028 0.000 2.020 117 Q HA -0.160 4.174 4.340 -0.009 0.000 0.202 117 Q C 1.916 177.952 176.000 0.060 0.000 0.982 117 Q CA 2.524 58.343 55.803 0.027 0.000 0.838 117 Q CB -0.097 28.636 28.738 -0.009 0.000 0.899 117 Q HN 0.281 nan 8.270 nan 0.000 0.423 118 S N -0.275 115.445 115.700 0.033 0.000 2.469 118 S HA -0.198 4.266 4.470 -0.009 0.000 0.238 118 S C 1.464 176.081 174.600 0.028 0.000 0.998 118 S CA 1.114 59.327 58.200 0.022 0.000 0.957 118 S CB -0.403 62.800 63.200 0.005 0.000 0.764 118 S HN 0.688 nan 8.310 nan 0.000 0.514 119 Q N -0.528 119.301 119.800 0.049 0.000 2.220 119 Q HA 0.326 4.660 4.340 -0.009 0.000 0.205 119 Q C -0.059 175.975 176.000 0.056 0.000 0.865 119 Q CA -0.690 55.133 55.803 0.034 0.000 0.960 119 Q CB -0.358 28.395 28.738 0.026 0.000 1.097 119 Q HN 0.542 nan 8.270 nan 0.000 0.493 120 F N 2.264 122.184 119.950 -0.049 0.000 2.438 120 F HA 0.317 4.836 4.527 -0.013 0.000 0.356 120 F C -0.423 175.311 175.800 -0.111 0.000 1.099 120 F CA -0.002 57.965 58.000 -0.055 0.000 1.185 120 F CB 0.739 39.710 39.000 -0.048 0.000 1.115 120 F HN 0.012 nan 8.300 nan 0.000 0.526 121 E N 4.973 124.643 120.200 -0.884 0.000 2.321 121 E HA 0.046 4.391 4.350 -0.009 0.000 0.278 121 E C -0.454 175.660 176.600 -0.812 0.000 0.902 121 E CA -0.752 55.195 56.400 -0.756 0.000 0.758 121 E CB 0.827 30.311 29.700 -0.360 0.000 1.213 121 E HN 0.715 nan 8.360 nan 0.000 0.426 122 W N 2.688 123.416 121.300 -0.953 0.000 2.308 122 W HA -0.217 4.442 4.660 -0.001 0.000 0.301 122 W C 2.056 178.351 176.519 -0.373 0.000 1.220 122 W CA 1.463 58.227 57.345 -0.968 0.000 1.240 122 W CB -0.362 28.756 29.460 -0.570 0.000 1.142 122 W HN 0.601 nan 8.180 nan 0.000 0.521 123 K N 0.089 120.481 120.400 -0.014 0.000 2.148 123 K HA -0.142 4.173 4.320 -0.009 0.000 0.204 123 K C 1.619 178.249 176.600 0.050 0.000 1.050 123 K CA 2.184 58.501 56.287 0.048 0.000 0.942 123 K CB -0.226 32.290 32.500 0.026 0.000 0.724 123 K HN 0.163 nan 8.250 nan 0.000 0.446 124 T N -2.897 111.643 114.554 -0.023 0.000 2.975 124 T HA 0.237 4.581 4.350 -0.009 0.000 0.257 124 T C 0.299 175.026 174.700 0.044 0.000 1.003 124 T CA -0.574 61.534 62.100 0.014 0.000 0.932 124 T CB 0.432 69.284 68.868 -0.027 0.000 1.087 124 T HN -0.041 nan 8.240 nan 0.000 0.512 125 S N 3.917 119.622 115.700 0.008 0.000 2.523 125 S HA 0.464 4.929 4.470 -0.009 0.000 0.275 125 S C -2.417 172.406 174.600 0.371 0.000 1.281 125 S CA -0.842 57.426 58.200 0.114 0.000 1.050 125 S CB 0.783 63.929 63.200 -0.089 0.000 0.937 125 S HN 0.271 nan 8.310 nan 0.000 0.492 126 P HA 0.248 nan 4.420 nan 0.000 0.269 126 P C -0.721 176.680 177.300 0.169 0.000 1.211 126 P CA -0.062 63.074 63.100 0.060 0.000 0.781 126 P CB 0.180 31.845 31.700 -0.058 0.000 0.877 127 F N -1.619 118.252 119.950 -0.131 0.000 2.654 127 F HA 0.566 5.087 4.527 -0.010 0.000 0.308 127 F C -1.408 174.240 175.800 -0.254 0.000 1.108 127 F CA -1.502 56.335 58.000 -0.271 0.000 0.957 127 F CB 0.599 39.248 39.000 -0.587 0.000 1.309 127 F HN 0.143 nan 8.300 nan 0.000 0.446 128 Y N 1.276 121.695 120.300 0.200 0.000 2.299 128 Y HA 0.450 4.994 4.550 -0.009 0.000 0.326 128 Y C 0.134 176.302 175.900 0.446 0.000 1.164 128 Y CA -0.319 57.935 58.100 0.257 0.000 1.234 128 Y CB 1.118 39.737 38.460 0.266 0.000 1.219 128 Y HN 0.710 nan 8.280 nan 0.000 0.497 129 Q N 2.678 122.796 119.800 0.531 0.000 2.330 129 Q HA 0.272 4.607 4.340 -0.009 0.000 0.269 129 Q C -1.886 174.255 176.000 0.236 0.000 1.022 129 Q CA -1.004 55.055 55.803 0.427 0.000 0.796 129 Q CB 1.026 29.982 28.738 0.363 0.000 1.271 129 Q HN 0.736 nan 8.270 nan 0.000 0.450 130 Y N 3.317 123.551 120.300 -0.110 0.000 2.436 130 Y HA 0.202 4.746 4.550 -0.009 0.000 0.343 130 Y C -0.274 175.451 175.900 -0.291 0.000 1.008 130 Y CA -0.425 57.342 58.100 -0.555 0.000 1.241 130 Y CB 0.796 38.811 38.460 -0.741 0.000 1.153 130 Y HN 0.647 nan 8.280 nan 0.000 0.521 131 S N 6.699 122.039 115.700 -0.600 0.000 2.509 131 S HA 0.188 4.653 4.470 -0.009 0.000 0.287 131 S C -0.665 173.585 174.600 -0.585 0.000 1.248 131 S CA -0.707 57.220 58.200 -0.456 0.000 1.089 131 S CB 0.170 63.158 63.200 -0.354 0.000 0.900 131 S HN 0.542 nan 8.310 nan 0.000 0.496 132 L N 4.935 125.906 121.223 -0.419 0.000 2.257 132 L HA 0.622 4.956 4.340 -0.009 0.000 0.290 132 L C 0.019 176.717 176.870 -0.287 0.000 1.044 132 L CA -0.280 54.307 54.840 -0.421 0.000 0.810 132 L CB 0.970 42.757 42.059 -0.454 0.000 1.193 132 L HN 0.790 nan 8.230 nan 0.000 0.425 133 V N 2.576 122.352 119.914 -0.230 0.000 3.159 133 V HA 0.620 4.734 4.120 -0.009 0.000 0.308 133 V C -2.431 173.611 176.094 -0.087 0.000 1.190 133 V CA -1.603 60.611 62.300 -0.144 0.000 1.037 133 V CB 1.704 33.450 31.823 -0.129 0.000 1.060 133 V HN 0.397 nan 8.190 nan 0.000 0.437 134 P HA -0.099 nan 4.420 nan 0.000 0.216 134 P C 1.428 178.726 177.300 -0.003 0.000 1.150 134 P CA 1.567 64.658 63.100 -0.014 0.000 0.837 134 P CB 0.261 31.954 31.700 -0.010 0.000 0.786 135 E N -0.331 119.858 120.200 -0.019 0.000 2.267 135 E HA -0.193 4.152 4.350 -0.009 0.000 0.197 135 E C 0.636 177.242 176.600 0.010 0.000 0.998 135 E CA 1.156 57.552 56.400 -0.007 0.000 0.830 135 E CB -0.179 29.509 29.700 -0.020 0.000 0.751 135 E HN 0.310 nan 8.360 nan 0.000 0.491 136 N N -1.408 117.294 118.700 0.004 0.000 2.238 136 N HA 0.129 4.864 4.740 -0.009 0.000 0.235 136 N C 0.886 176.475 175.510 0.132 0.000 1.209 136 N CA 0.532 53.619 53.050 0.061 0.000 0.879 136 N CB 0.257 38.767 38.487 0.038 0.000 1.136 136 N HN 0.006 nan 8.380 nan 0.000 0.517 137 A N 0.715 123.597 122.820 0.103 0.000 2.084 137 A HA -0.123 4.191 4.320 -0.009 0.000 0.221 137 A C 1.435 179.153 177.584 0.224 0.000 1.161 137 A CA 1.370 53.514 52.037 0.179 0.000 0.653 137 A CB -0.273 18.799 19.000 0.120 0.000 0.802 137 A HN 0.478 nan 8.150 nan 0.000 0.457 138 E N -1.284 119.007 120.200 0.153 0.000 2.758 138 E HA 0.053 4.397 4.350 -0.009 0.000 0.215 138 E C -0.469 176.194 176.600 0.106 0.000 0.985 138 E CA -0.348 56.114 56.400 0.103 0.000 1.102 138 E CB 0.237 29.978 29.700 0.070 0.000 1.042 138 E HN 0.369 nan 8.360 nan 0.000 0.480 139 N N 1.812 120.607 118.700 0.160 0.000 2.555 139 N HA -0.013 4.721 4.740 -0.009 0.000 0.244 139 N C 0.907 176.536 175.510 0.199 0.000 1.114 139 N CA 0.261 53.409 53.050 0.164 0.000 0.963 139 N CB 0.784 39.379 38.487 0.180 0.000 1.276 139 N HN 0.069 nan 8.380 nan 0.000 0.510 140 T N 0.537 115.170 114.554 0.133 0.000 2.951 140 T HA -0.129 4.215 4.350 -0.009 0.000 0.268 140 T C 1.797 176.579 174.700 0.137 0.000 1.073 140 T CA 0.359 62.539 62.100 0.134 0.000 1.134 140 T CB -0.057 68.847 68.868 0.060 0.000 0.884 140 T HN 0.275 nan 8.240 nan 0.000 0.479 141 L N 1.457 122.746 121.223 0.111 0.000 1.976 141 L HA 0.002 4.336 4.340 -0.009 0.000 0.209 141 L C 2.831 179.774 176.870 0.122 0.000 1.071 141 L CA 2.143 57.035 54.840 0.087 0.000 0.746 141 L CB -1.143 40.955 42.059 0.065 0.000 0.890 141 L HN 0.398 nan 8.230 nan 0.000 0.432 142 Q N -1.690 118.219 119.800 0.182 0.000 2.084 142 Q HA -0.281 4.054 4.340 -0.009 0.000 0.202 142 Q C 2.264 178.454 176.000 0.318 0.000 0.978 142 Q CA 2.195 58.149 55.803 0.252 0.000 0.844 142 Q CB -0.425 28.490 28.738 0.295 0.000 0.898 142 Q HN 0.497 nan 8.270 nan 0.000 0.426 143 F N 0.445 120.457 119.950 0.103 0.000 2.146 143 F HA 0.052 4.573 4.527 -0.009 0.000 0.298 143 F C 1.929 177.721 175.800 -0.013 0.000 1.096 143 F CA 1.720 59.600 58.000 -0.200 0.000 1.275 143 F CB -0.776 38.100 39.000 -0.207 0.000 1.008 143 F HN 0.152 nan 8.300 nan 0.000 0.480 144 G N -0.163 108.615 108.800 -0.037 0.000 2.440 144 G HA2 -0.289 3.665 3.960 -0.009 0.000 0.218 144 G HA3 -0.289 3.665 3.960 -0.009 0.000 0.218 144 G C 1.473 176.300 174.900 -0.121 0.000 1.154 144 G CA 1.115 46.142 45.100 -0.122 0.000 0.767 144 G HN 0.318 nan 8.290 nan 0.000 0.552 145 D N -0.313 120.073 120.400 -0.022 0.000 2.144 145 D HA -0.074 4.560 4.640 -0.009 0.000 0.200 145 D C 1.977 178.264 176.300 -0.020 0.000 0.978 145 D CA 0.338 54.331 54.000 -0.012 0.000 0.833 145 D CB -0.266 40.563 40.800 0.048 0.000 0.961 145 D HN 0.257 nan 8.370 nan 0.000 0.470 146 F N 1.625 121.492 119.950 -0.138 0.000 2.043 146 F HA -0.199 4.323 4.527 -0.009 0.000 0.297 146 F C 2.141 177.762 175.800 -0.299 0.000 1.121 146 F CA 1.430 59.336 58.000 -0.156 0.000 1.199 146 F CB -0.507 38.424 39.000 -0.116 0.000 0.968 146 F HN -0.108 nan 8.300 nan 0.000 0.478 147 L N -0.186 120.730 121.223 -0.511 0.000 2.093 147 L HA -0.133 4.202 4.340 -0.009 0.000 0.208 147 L C 2.775 179.366 176.870 -0.465 0.000 1.085 147 L CA 1.015 55.493 54.840 -0.604 0.000 0.755 147 L CB -1.270 40.485 42.059 -0.506 0.000 0.904 147 L HN 0.272 nan 8.230 nan 0.000 0.435 148 A N 0.281 122.909 122.820 -0.320 0.000 1.972 148 A HA -0.200 4.115 4.320 -0.009 0.000 0.219 148 A C 2.332 179.761 177.584 -0.259 0.000 1.169 148 A CA 1.559 53.450 52.037 -0.242 0.000 0.635 148 A CB -0.273 18.632 19.000 -0.158 0.000 0.810 148 A HN 0.337 nan 8.150 nan 0.000 0.446 149 K N -0.632 119.598 120.400 -0.284 0.000 2.103 149 K HA 0.064 4.378 4.320 -0.009 0.000 0.204 149 K C 1.739 178.121 176.600 -0.363 0.000 1.052 149 K CA 1.292 57.421 56.287 -0.264 0.000 0.945 149 K CB -0.250 32.120 32.500 -0.216 0.000 0.722 149 K HN 0.511 nan 8.250 nan 0.000 0.443 150 I N 1.022 121.255 120.570 -0.562 0.000 2.286 150 I HA -0.224 3.940 4.170 -0.009 0.000 0.245 150 I C 1.895 177.626 176.117 -0.644 0.000 1.104 150 I CA 1.129 62.026 61.300 -0.672 0.000 1.397 150 I CB -0.055 37.374 38.000 -0.952 0.000 1.072 150 I HN 0.066 nan 8.210 nan 0.000 0.417 151 L N 0.273 121.099 121.223 -0.661 0.000 2.554 151 L HA 0.018 4.353 4.340 -0.009 0.000 0.226 151 L C 0.536 177.215 176.870 -0.319 0.000 1.137 151 L CA 0.128 54.582 54.840 -0.643 0.000 0.863 151 L CB -0.533 41.216 42.059 -0.518 0.000 0.985 151 L HN 0.393 nan 8.230 nan 0.000 0.451 152 N N 1.131 119.681 118.700 -0.250 0.000 2.756 152 N HA -0.200 4.535 4.740 -0.009 0.000 0.248 152 N C -0.539 174.899 175.510 -0.119 0.000 1.062 152 N CA 0.689 53.653 53.050 -0.145 0.000 0.696 152 N CB -1.119 37.319 38.487 -0.082 0.000 0.946 152 N HN 0.572 nan 8.380 nan 0.000 0.548 153 I N -3.919 116.569 120.570 -0.137 0.000 3.108 153 I HA 0.707 4.872 4.170 -0.009 0.000 0.312 153 I C -0.210 175.852 176.117 -0.091 0.000 1.095 153 I CA -1.054 60.184 61.300 -0.103 0.000 1.000 153 I CB 2.257 40.193 38.000 -0.107 0.000 1.229 153 I HN -0.043 nan 8.210 nan 0.000 0.454 154 S N 3.595 119.254 115.700 -0.069 0.000 2.530 154 S HA 0.711 5.176 4.470 -0.009 0.000 0.322 154 S C -0.346 174.221 174.600 -0.055 0.000 1.085 154 S CA -0.605 57.559 58.200 -0.060 0.000 1.096 154 S CB 1.002 64.174 63.200 -0.046 0.000 0.988 154 S HN 0.580 nan 8.310 nan 0.000 0.466 155 I N -0.203 120.333 120.570 -0.057 0.000 2.892 155 I HA 0.731 4.896 4.170 -0.009 0.000 0.306 155 I C -0.787 175.305 176.117 -0.041 0.000 1.078 155 I CA -0.777 60.492 61.300 -0.050 0.000 1.032 155 I CB 2.433 40.398 38.000 -0.059 0.000 1.229 155 I HN 0.259 nan 8.210 nan 0.000 0.435 156 T N 3.420 117.953 114.554 -0.034 0.000 2.809 156 T HA 0.460 4.804 4.350 -0.009 0.000 0.296 156 T C -0.265 174.421 174.700 -0.024 0.000 1.015 156 T CA -0.373 61.710 62.100 -0.027 0.000 0.954 156 T CB 1.406 70.260 68.868 -0.022 0.000 0.950 156 T HN 0.390 nan 8.240 nan 0.000 0.450 157 V N 6.050 125.952 119.914 -0.019 0.000 2.465 157 V HA 0.304 4.418 4.120 -0.009 0.000 0.279 157 V C -1.974 174.118 176.094 -0.004 0.000 1.045 157 V CA -2.015 60.277 62.300 -0.013 0.000 0.938 157 V CB 0.819 32.641 31.823 -0.003 0.000 0.986 157 V HN 0.689 nan 8.190 nan 0.000 0.467 158 P HA 0.175 nan 4.420 nan 0.000 0.265 158 P C -0.129 177.179 177.300 0.014 0.000 1.222 158 P CA 0.116 63.218 63.100 0.005 0.000 0.767 158 P CB 0.277 31.976 31.700 -0.003 0.000 0.801 159 Q N 3.291 123.106 119.800 0.026 0.000 1.930 159 Q HA 0.502 4.837 4.340 -0.009 0.000 0.190 159 Q C 0.551 176.585 176.000 0.057 0.000 0.766 159 Q CA 0.247 56.071 55.803 0.035 0.000 0.931 159 Q CB 0.136 28.892 28.738 0.031 0.000 1.227 159 Q HN 0.313 nan 8.270 nan 0.000 0.417 160 A N -0.010 122.851 122.820 0.069 0.000 5.153 160 A HA -0.194 4.121 4.320 -0.009 0.000 0.267 160 A C -0.300 177.407 177.584 0.204 0.000 2.226 160 A CA 0.677 52.784 52.037 0.117 0.000 0.715 160 A CB -1.785 17.278 19.000 0.105 0.000 1.082 160 A HN 0.499 nan 8.150 nan 0.000 0.332 161 F N 0.000 119.953 119.950 0.005 0.000 2.286 161 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 161 F CA 0.000 58.003 58.000 0.006 0.000 1.383 161 F CB 0.000 39.003 39.000 0.005 0.000 1.145 161 F HN 0.000 nan 8.300 nan 0.000 0.574