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 3ofa_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.329 175.510 -0.301 0.000 1.280 3 N CA 0.000 52.931 53.050 -0.198 0.000 0.885 3 N CB 0.000 38.396 38.487 -0.151 0.000 1.341 4 Q N -0.416 119.160 119.800 -0.374 0.000 2.522 4 Q HA 0.340 4.680 4.340 -0.000 0.000 0.285 4 Q C -1.707 174.100 176.000 -0.322 0.000 0.982 4 Q CA -0.309 55.278 55.803 -0.360 0.000 0.805 4 Q CB 2.095 30.737 28.738 -0.161 0.000 1.457 4 Q HN 0.610 nan 8.270 nan 0.000 0.394 5 Y N 0.687 121.092 120.300 0.174 0.000 2.338 5 Y HA 0.384 4.934 4.550 -0.000 0.000 0.328 5 Y C -0.312 175.742 175.900 0.256 0.000 0.965 5 Y CA -0.800 57.398 58.100 0.165 0.000 1.208 5 Y CB 1.385 39.888 38.460 0.072 0.000 1.132 5 Y HN 0.588 nan 8.280 nan 0.000 0.469 6 Y N 1.747 122.212 120.300 0.275 0.000 2.418 6 Y HA 0.793 5.343 4.550 -0.000 0.000 0.327 6 Y C 0.434 176.359 175.900 0.042 0.000 1.309 6 Y CA -0.511 57.683 58.100 0.157 0.000 1.423 6 Y CB 1.788 40.352 38.460 0.174 0.000 1.423 6 Y HN 0.638 nan 8.280 nan 0.000 0.532 7 G N 1.376 109.458 108.800 -1.197 0.000 1.853 7 G HA2 0.137 4.097 3.960 -0.000 0.000 0.225 7 G HA3 0.137 4.097 3.960 -0.000 0.000 0.225 7 G C -0.463 173.837 174.900 -1.000 0.000 1.960 7 G CA -0.169 44.458 45.100 -0.789 0.000 0.909 7 G HN 0.700 nan 8.290 nan 0.000 0.599 8 T N 1.102 115.176 114.554 -0.801 0.000 2.536 8 T HA 0.429 4.779 4.350 -0.000 0.000 0.236 8 T C 1.529 176.094 174.700 -0.224 0.000 1.227 8 T CA 1.844 63.706 62.100 -0.396 0.000 1.505 8 T CB -0.723 68.137 68.868 -0.014 0.000 0.969 8 T HN 2.378 nan 8.240 nan 0.000 0.390 9 G N 1.858 110.635 108.800 -0.038 0.000 2.879 9 G HA2 0.078 4.038 3.960 -0.000 0.000 0.686 9 G HA3 0.078 4.038 3.960 -0.000 0.000 0.686 9 G C -0.568 174.416 174.900 0.140 0.000 1.115 9 G CA -0.344 44.876 45.100 0.199 0.000 0.770 9 G HN 0.828 nan 8.290 nan 0.000 0.601 10 R N -0.038 120.547 120.500 0.142 0.000 2.781 10 R HA 0.926 5.266 4.340 -0.000 0.000 0.268 10 R C -0.546 175.713 176.300 -0.068 0.000 1.047 10 R CA -1.302 54.803 56.100 0.009 0.000 0.925 10 R CB 1.592 31.891 30.300 -0.001 0.000 1.246 10 R HN 1.322 nan 8.270 nan 0.000 0.456 11 R N 1.166 121.627 120.500 -0.065 0.000 3.325 11 R HA 0.140 4.480 4.340 -0.000 0.000 0.296 11 R C -1.791 174.471 176.300 -0.063 0.000 1.157 11 R CA -0.379 55.673 56.100 -0.080 0.000 1.156 11 R CB 0.752 31.005 30.300 -0.078 0.000 1.293 11 R HN 0.813 nan 8.270 nan 0.000 0.405 12 K N 4.272 124.638 120.400 -0.056 0.000 5.349 12 K HA -0.233 4.087 4.320 -0.000 0.000 0.360 12 K C -0.238 176.339 176.600 -0.038 0.000 0.960 12 K CA 1.423 57.683 56.287 -0.045 0.000 1.134 12 K CB -1.191 31.281 32.500 -0.047 0.000 1.782 12 K HN 1.467 nan 8.250 nan 0.000 0.408 13 S N 0.093 115.775 115.700 -0.029 0.000 2.981 13 S HA -0.208 4.262 4.470 -0.000 0.000 0.274 13 S C -0.051 174.537 174.600 -0.020 0.000 1.297 13 S CA 1.793 59.980 58.200 -0.021 0.000 1.266 13 S CB -0.768 62.420 63.200 -0.019 0.000 1.542 13 S HN 0.716 nan 8.310 nan 0.000 0.674 14 S N 0.711 116.394 115.700 -0.029 0.000 2.690 14 S HA 0.853 5.323 4.470 -0.000 0.000 0.291 14 S C -0.175 174.413 174.600 -0.020 0.000 1.138 14 S CA -0.040 58.142 58.200 -0.029 0.000 1.013 14 S CB 1.761 64.929 63.200 -0.052 0.000 1.053 14 S HN 1.461 nan 8.310 nan 0.000 0.539 15 A N 1.255 124.067 122.820 -0.014 0.000 2.684 15 A HA 0.691 5.011 4.320 -0.000 0.000 0.289 15 A C -0.662 176.913 177.584 -0.014 0.000 1.139 15 A CA -0.501 51.533 52.037 -0.005 0.000 0.793 15 A CB 0.383 19.389 19.000 0.010 0.000 1.334 15 A HN 0.934 nan 8.150 nan 0.000 0.408 16 A N 2.948 125.747 122.820 -0.035 0.000 2.318 16 A HA 0.807 5.127 4.320 -0.000 0.000 0.324 16 A C 0.154 177.664 177.584 -0.123 0.000 1.170 16 A CA -0.755 51.240 52.037 -0.070 0.000 0.810 16 A CB 0.596 19.550 19.000 -0.076 0.000 1.198 16 A HN 1.037 nan 8.150 nan 0.000 0.484 17 R N 1.655 122.059 120.500 -0.160 0.000 2.387 17 R HA 0.687 5.027 4.340 -0.000 0.000 0.314 17 R C -1.529 174.476 176.300 -0.492 0.000 0.958 17 R CA -0.553 55.384 56.100 -0.271 0.000 0.846 17 R CB 1.314 31.614 30.300 0.001 0.000 1.147 17 R HN 0.254 nan 8.270 nan 0.000 0.447 18 V N 3.747 123.281 119.914 -0.634 0.000 2.513 18 V HA 0.490 4.610 4.120 -0.000 0.000 0.299 18 V C -0.893 174.890 176.094 -0.518 0.000 1.035 18 V CA -0.698 61.309 62.300 -0.488 0.000 0.889 18 V CB 1.300 32.944 31.823 -0.298 0.000 0.988 18 V HN 0.578 nan 8.190 nan 0.000 0.440 19 F N 4.204 124.177 119.950 0.039 0.000 2.460 19 F HA 0.602 5.129 4.527 -0.000 0.000 0.341 19 F C 0.035 175.893 175.800 0.095 0.000 1.130 19 F CA -0.863 57.204 58.000 0.111 0.000 0.962 19 F CB 1.381 40.481 39.000 0.166 0.000 1.171 19 F HN 0.214 nan 8.300 nan 0.000 0.436 20 I N 4.848 125.593 120.570 0.292 0.000 2.321 20 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 20 I C -0.202 176.028 176.117 0.190 0.000 0.998 20 I CA -0.605 60.831 61.300 0.228 0.000 1.227 20 I CB 1.334 39.475 38.000 0.235 0.000 1.368 20 I HN 0.396 nan 8.210 nan 0.000 0.466 21 K N 9.625 130.100 120.400 0.126 0.000 2.422 21 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 21 K C -2.861 173.781 176.600 0.071 0.000 0.933 21 K CA -1.960 54.359 56.287 0.052 0.000 0.798 21 K CB 2.875 35.377 32.500 0.003 0.000 1.238 21 K HN 0.103 nan 8.250 nan 0.000 0.428 22 P HA 0.122 nan 4.420 nan 0.000 0.269 22 P C -0.301 177.026 177.300 0.044 0.000 1.263 22 P CA 0.279 63.416 63.100 0.062 0.000 0.813 22 P CB 0.729 32.460 31.700 0.052 0.000 0.868 23 G N 3.900 112.730 108.800 0.049 0.000 3.246 23 G HA2 0.170 4.130 3.960 -0.000 0.000 0.160 23 G HA3 0.170 4.130 3.960 -0.000 0.000 0.160 23 G C -0.424 174.498 174.900 0.036 0.000 1.458 23 G CA -0.035 45.086 45.100 0.035 0.000 1.139 23 G HN 0.438 nan 8.290 nan 0.000 0.750 24 N N -0.439 118.283 118.700 0.036 0.000 2.831 24 N HA 0.424 5.164 4.740 -0.000 0.000 0.276 24 N C 0.017 175.546 175.510 0.033 0.000 1.416 24 N CA 0.039 53.108 53.050 0.031 0.000 0.799 24 N CB 1.368 39.868 38.487 0.022 0.000 1.554 24 N HN 0.451 nan 8.380 nan 0.000 0.541 25 G N 0.265 109.080 108.800 0.025 0.000 3.530 25 G HA2 0.093 4.053 3.960 -0.000 0.000 0.269 25 G HA3 0.093 4.053 3.960 -0.000 0.000 0.269 25 G C 0.131 175.040 174.900 0.016 0.000 1.314 25 G CA -0.005 45.107 45.100 0.021 0.000 1.441 25 G HN 0.401 nan 8.290 nan 0.000 0.595 26 K N -0.504 119.910 120.400 0.023 0.000 2.185 26 K HA 0.813 5.133 4.320 -0.000 0.000 0.240 26 K C -1.346 175.274 176.600 0.033 0.000 0.983 26 K CA -1.077 55.223 56.287 0.022 0.000 0.873 26 K CB 2.161 34.675 32.500 0.023 0.000 1.118 26 K HN -0.058 nan 8.250 nan 0.000 0.441 27 I N 0.360 120.948 120.570 0.031 0.000 2.619 27 I HA 0.126 4.296 4.170 -0.000 0.000 0.292 27 I C -0.432 175.731 176.117 0.078 0.000 1.100 27 I CA -0.807 60.519 61.300 0.044 0.000 1.043 27 I CB 2.375 40.372 38.000 -0.005 0.000 1.239 27 I HN 0.462 nan 8.210 nan 0.000 0.420 28 V N 5.640 125.649 119.914 0.159 0.000 2.887 28 V HA 0.309 4.429 4.120 -0.000 0.000 0.370 28 V C 0.542 176.801 176.094 0.275 0.000 1.322 28 V CA -0.418 62.033 62.300 0.252 0.000 1.267 28 V CB -0.297 31.763 31.823 0.394 0.000 1.344 28 V HN 0.703 nan 8.190 nan 0.000 0.573 29 I N 1.504 122.150 120.570 0.127 0.000 2.741 29 I HA 0.039 4.209 4.170 -0.000 0.000 0.288 29 I C 0.949 177.179 176.117 0.188 0.000 1.192 29 I CA 0.540 61.891 61.300 0.086 0.000 1.426 29 I CB 0.075 38.080 38.000 0.009 0.000 1.367 29 I HN 0.517 nan 8.210 nan 0.000 0.563 30 N N 5.789 124.590 118.700 0.168 0.000 2.693 30 N HA -0.281 4.459 4.740 -0.000 0.000 0.250 30 N C -0.260 175.368 175.510 0.197 0.000 1.033 30 N CA 1.507 54.681 53.050 0.206 0.000 0.747 30 N CB -0.905 37.761 38.487 0.299 0.000 0.964 30 N HN 0.783 nan 8.380 nan 0.000 0.540 31 Q N -2.907 117.047 119.800 0.256 0.000 2.459 31 Q HA -0.252 4.088 4.340 -0.000 0.000 0.314 31 Q C -0.195 175.875 176.000 0.117 0.000 1.432 31 Q CA 1.138 57.060 55.803 0.198 0.000 0.823 31 Q CB -0.764 28.064 28.738 0.151 0.000 1.124 31 Q HN 0.625 nan 8.270 nan 0.000 0.392 32 R N -0.791 119.782 120.500 0.121 0.000 2.765 32 R HA 0.317 4.657 4.340 -0.000 0.000 0.277 32 R C -0.960 175.377 176.300 0.063 0.000 1.028 32 R CA 0.021 56.164 56.100 0.071 0.000 0.860 32 R CB 1.246 31.573 30.300 0.044 0.000 1.270 32 R HN 0.144 nan 8.270 nan 0.000 0.484 33 S N 1.077 116.794 115.700 0.029 0.000 2.566 33 S HA -0.006 4.464 4.470 -0.000 0.000 0.280 33 S C 1.241 175.824 174.600 -0.028 0.000 1.343 33 S CA -0.189 58.014 58.200 0.005 0.000 1.036 33 S CB 0.635 63.831 63.200 -0.005 0.000 0.866 33 S HN 0.504 nan 8.310 nan 0.000 0.526 34 L N 3.550 124.731 121.223 -0.070 0.000 2.043 34 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 34 L C 2.334 179.080 176.870 -0.207 0.000 1.075 34 L CA 2.064 56.796 54.840 -0.180 0.000 0.752 34 L CB -0.990 40.974 42.059 -0.158 0.000 0.891 34 L HN 0.822 nan 8.230 nan 0.000 0.432 35 E N -0.880 119.258 120.200 -0.104 0.000 2.208 35 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 35 E C 1.252 177.833 176.600 -0.032 0.000 0.988 35 E CA 0.451 56.811 56.400 -0.067 0.000 0.828 35 E CB -0.450 29.230 29.700 -0.033 0.000 0.763 35 E HN 0.629 nan 8.360 nan 0.000 0.478 36 Q N -0.461 119.328 119.800 -0.019 0.000 2.404 36 Q HA 0.109 4.448 4.340 -0.000 0.000 0.272 36 Q C -0.056 175.975 176.000 0.052 0.000 0.939 36 Q CA 0.072 55.879 55.803 0.007 0.000 0.945 36 Q CB 0.014 28.754 28.738 0.003 0.000 1.195 36 Q HN 0.482 nan 8.270 nan 0.000 0.415 37 Y N -1.322 118.923 120.300 -0.091 0.000 3.166 37 Y HA -0.061 4.489 4.550 -0.000 0.000 0.152 37 Y C -0.070 175.880 175.900 0.082 0.000 0.984 37 Y CA -0.145 57.935 58.100 -0.032 0.000 1.848 37 Y CB 0.629 39.013 38.460 -0.127 0.000 1.348 37 Y HN 0.172 nan 8.280 nan 0.000 0.270 38 F N -0.956 119.143 119.950 0.248 0.000 3.110 38 F HA 0.524 5.051 4.527 -0.000 0.000 0.342 38 F C 0.450 176.275 175.800 0.043 0.000 1.251 38 F CA -0.053 58.016 58.000 0.115 0.000 0.987 38 F CB -0.281 38.755 39.000 0.059 0.000 1.472 38 F HN 0.016 nan 8.300 nan 0.000 0.501 39 G N 1.692 110.388 108.800 -0.174 0.000 3.263 39 G HA2 0.353 4.313 3.960 -0.000 0.000 0.246 39 G HA3 0.353 4.313 3.960 -0.000 0.000 0.246 39 G C 0.743 175.643 174.900 -0.001 0.000 0.982 39 G CA 0.116 45.140 45.100 -0.127 0.000 1.897 39 G HN 0.519 nan 8.290 nan 0.000 0.624 40 R N -1.486 119.056 120.500 0.070 0.000 2.374 40 R HA -0.006 4.334 4.340 -0.000 0.000 0.064 40 R C 0.303 176.650 176.300 0.078 0.000 0.519 40 R CA -0.047 56.087 56.100 0.058 0.000 0.886 40 R CB 0.003 30.326 30.300 0.037 0.000 0.970 40 R HN 0.390 nan 8.270 nan 0.000 0.542 41 E N -0.332 119.942 120.200 0.124 0.000 4.145 41 E HA 0.216 4.566 4.350 -0.000 0.000 0.483 41 E C 0.224 176.873 176.600 0.081 0.000 0.739 41 E CA 0.442 56.907 56.400 0.109 0.000 2.968 41 E CB 0.309 30.096 29.700 0.146 0.000 2.129 41 E HN -0.007 nan 8.360 nan 0.000 0.614 42 T N 0.240 114.827 114.554 0.055 0.000 3.609 42 T HA 0.431 4.781 4.350 -0.000 0.000 0.245 42 T C -0.007 174.699 174.700 0.009 0.000 0.980 42 T CA 0.604 62.717 62.100 0.022 0.000 0.940 42 T CB -0.499 68.369 68.868 -0.001 0.000 1.105 42 T HN 0.409 nan 8.240 nan 0.000 0.627 43 A N 1.137 123.987 122.820 0.049 0.000 2.290 43 A HA 0.141 4.461 4.320 -0.000 0.000 0.223 43 A C 1.549 179.212 177.584 0.132 0.000 2.814 43 A CA -0.610 51.459 52.037 0.052 0.000 1.762 43 A CB -0.295 18.689 19.000 -0.026 0.000 0.323 43 A HN 0.445 nan 8.150 nan 0.000 0.708 44 R N 0.297 120.862 120.500 0.109 0.000 2.174 44 R HA -0.191 4.149 4.340 -0.000 0.000 0.253 44 R C 1.346 177.685 176.300 0.065 0.000 1.165 44 R CA 1.984 58.142 56.100 0.096 0.000 0.984 44 R CB -0.563 29.771 30.300 0.056 0.000 0.873 44 R HN 0.810 nan 8.270 nan 0.000 0.456 45 M N -0.687 118.942 119.600 0.048 0.000 3.039 45 M HA 0.148 4.628 4.480 -0.000 0.000 0.442 45 M C 0.873 177.167 176.300 -0.011 0.000 1.408 45 M CA -0.095 55.213 55.300 0.013 0.000 0.804 45 M CB 0.078 32.679 32.600 0.001 0.000 1.471 45 M HN -0.026 nan 8.290 nan 0.000 0.516 46 V N -0.033 119.885 119.914 0.007 0.000 3.217 46 V HA 0.011 4.131 4.120 -0.000 0.000 0.264 46 V C 1.793 177.840 176.094 -0.078 0.000 1.135 46 V CA 1.335 63.606 62.300 -0.048 0.000 1.142 46 V CB -1.157 30.650 31.823 -0.027 0.000 0.754 46 V HN 0.389 nan 8.190 nan 0.000 0.484 47 V N -1.879 118.027 119.914 -0.012 0.000 2.878 47 V HA 0.155 4.275 4.120 -0.000 0.000 0.250 47 V C 2.686 178.735 176.094 -0.075 0.000 1.075 47 V CA 1.447 63.732 62.300 -0.024 0.000 1.096 47 V CB -0.993 30.849 31.823 0.031 0.000 0.724 47 V HN 0.532 nan 8.190 nan 0.000 0.467 48 R N 0.475 120.932 120.500 -0.072 0.000 2.161 48 R HA -0.011 4.329 4.340 -0.000 0.000 0.213 48 R C 2.150 178.378 176.300 -0.119 0.000 1.055 48 R CA 1.162 57.218 56.100 -0.073 0.000 0.996 48 R CB -0.325 29.948 30.300 -0.045 0.000 0.901 48 R HN 0.639 nan 8.270 nan 0.000 0.456 49 Q N 0.691 120.379 119.800 -0.187 0.000 2.082 49 Q HA -0.168 4.172 4.340 -0.000 0.000 0.211 49 Q C -0.871 174.901 176.000 -0.381 0.000 1.002 49 Q CA 2.354 57.966 55.803 -0.317 0.000 0.868 49 Q CB -1.093 27.311 28.738 -0.558 0.000 0.931 49 Q HN 0.398 nan 8.270 nan 0.000 0.414 50 P HA -0.143 nan 4.420 nan 0.000 0.227 50 P C 0.242 177.497 177.300 -0.074 0.000 1.145 50 P CA 1.247 64.200 63.100 -0.246 0.000 0.769 50 P CB -0.108 31.481 31.700 -0.185 0.000 0.769 51 L N -0.847 120.333 121.223 -0.071 0.000 3.030 51 L HA 0.286 4.626 4.340 -0.000 0.000 0.252 51 L C 1.512 178.381 176.870 -0.001 0.000 1.316 51 L CA -0.234 54.597 54.840 -0.016 0.000 0.975 51 L CB 0.161 42.211 42.059 -0.015 0.000 1.357 51 L HN -0.125 nan 8.230 nan 0.000 0.534 52 E N 0.285 120.501 120.200 0.026 0.000 2.068 52 E HA 0.090 4.440 4.350 -0.000 0.000 0.201 52 E C 0.799 177.425 176.600 0.044 0.000 0.947 52 E CA 0.276 56.703 56.400 0.046 0.000 0.909 52 E CB 0.240 29.998 29.700 0.098 0.000 1.015 52 E HN 0.246 nan 8.360 nan 0.000 0.484 53 L N 1.335 122.595 121.223 0.061 0.000 2.693 53 L HA 0.022 4.362 4.340 -0.000 0.000 0.242 53 L C 0.204 177.082 176.870 0.013 0.000 1.157 53 L CA 0.374 55.233 54.840 0.033 0.000 0.929 53 L CB 0.054 42.133 42.059 0.034 0.000 1.103 53 L HN 0.040 nan 8.230 nan 0.000 0.430 54 V N -3.822 116.102 119.914 0.016 0.000 2.384 54 V HA 0.358 4.478 4.120 -0.000 0.000 0.257 54 V C 0.010 176.103 176.094 -0.001 0.000 0.969 54 V CA -1.281 61.016 62.300 -0.005 0.000 0.910 54 V CB 0.307 32.138 31.823 0.013 0.000 1.150 54 V HN 0.062 nan 8.190 nan 0.000 0.481 55 D N 3.619 124.012 120.400 -0.011 0.000 2.703 55 D HA 0.045 4.685 4.640 -0.000 0.000 0.220 55 D C 0.394 176.706 176.300 0.019 0.000 1.188 55 D CA 1.582 55.583 54.000 0.001 0.000 0.862 55 D CB 0.755 41.550 40.800 -0.009 0.000 1.223 55 D HN 0.648 nan 8.370 nan 0.000 0.524 56 M N 0.455 120.068 119.600 0.022 0.000 1.509 56 M HA 0.277 4.757 4.480 -0.000 0.000 0.540 56 M C 1.367 177.683 176.300 0.027 0.000 2.223 56 M CA 0.157 55.477 55.300 0.033 0.000 0.637 56 M CB -0.614 32.004 32.600 0.029 0.000 4.108 56 M HN 0.190 nan 8.290 nan 0.000 0.714 57 V N -0.547 119.379 119.914 0.020 0.000 0.516 57 V HA -0.319 3.801 4.120 -0.000 0.000 0.092 57 V C 0.767 176.872 176.094 0.019 0.000 2.243 57 V CA 2.343 64.653 62.300 0.016 0.000 3.573 57 V CB -1.338 30.494 31.823 0.014 0.000 0.862 57 V HN 0.851 nan 8.190 nan 0.000 0.902 58 E N -1.924 118.291 120.200 0.025 0.000 2.933 58 E HA 0.154 4.504 4.350 -0.000 0.000 0.175 58 E C 1.123 177.745 176.600 0.036 0.000 0.932 58 E CA 0.251 56.667 56.400 0.027 0.000 1.340 58 E CB 0.818 30.531 29.700 0.021 0.000 1.025 58 E HN 0.673 nan 8.360 nan 0.000 0.461 59 K N 1.028 121.455 120.400 0.046 0.000 2.029 59 K HA 0.123 4.443 4.320 -0.000 0.000 0.205 59 K C 0.950 177.595 176.600 0.074 0.000 1.042 59 K CA 0.713 57.038 56.287 0.064 0.000 0.949 59 K CB 0.394 32.941 32.500 0.078 0.000 0.740 59 K HN 0.142 nan 8.250 nan 0.000 0.442 60 L N -0.106 121.164 121.223 0.079 0.000 2.408 60 L HA 0.556 4.896 4.340 -0.000 0.000 0.268 60 L C -1.176 175.738 176.870 0.073 0.000 0.986 60 L CA -1.103 53.788 54.840 0.084 0.000 0.820 60 L CB 1.928 44.055 42.059 0.114 0.000 1.303 60 L HN -0.155 nan 8.230 nan 0.000 0.411 61 D N 3.156 123.599 120.400 0.072 0.000 2.268 61 D HA 0.754 5.394 4.640 -0.000 0.000 0.249 61 D C -0.988 175.373 176.300 0.101 0.000 1.008 61 D CA -0.291 53.753 54.000 0.073 0.000 0.939 61 D CB 1.876 42.712 40.800 0.060 0.000 1.170 61 D HN 0.785 nan 8.370 nan 0.000 0.468 62 L N 0.564 121.856 121.223 0.114 0.000 2.505 62 L HA 0.506 4.846 4.340 -0.000 0.000 0.266 62 L C -1.662 175.335 176.870 0.211 0.000 0.954 62 L CA -1.179 53.752 54.840 0.150 0.000 0.852 62 L CB 1.576 43.688 42.059 0.089 0.000 1.282 62 L HN 0.412 nan 8.230 nan 0.000 0.403 63 Y N 4.881 125.271 120.300 0.150 0.000 2.331 63 Y HA 0.793 5.343 4.550 -0.000 0.000 0.338 63 Y C -0.815 175.203 175.900 0.196 0.000 0.976 63 Y CA -0.693 57.510 58.100 0.172 0.000 1.137 63 Y CB 1.215 39.795 38.460 0.201 0.000 1.172 63 Y HN 0.608 nan 8.280 nan 0.000 0.478 64 I N 4.862 125.263 120.570 -0.281 0.000 2.846 64 I HA 0.603 4.773 4.170 -0.000 0.000 0.307 64 I C -0.733 175.165 176.117 -0.366 0.000 1.053 64 I CA -0.992 60.112 61.300 -0.327 0.000 1.050 64 I CB 2.545 40.454 38.000 -0.151 0.000 1.239 64 I HN 0.502 nan 8.210 nan 0.000 0.439 65 T N 2.635 117.033 114.554 -0.259 0.000 2.900 65 T HA 0.658 5.008 4.350 -0.000 0.000 0.303 65 T C -1.239 173.425 174.700 -0.061 0.000 1.142 65 T CA -0.674 61.351 62.100 -0.124 0.000 1.007 65 T CB 2.595 71.403 68.868 -0.100 0.000 1.156 65 T HN 0.496 nan 8.240 nan 0.000 0.490 66 V N 2.780 122.699 119.914 0.008 0.000 2.950 66 V HA 0.706 4.826 4.120 -0.000 0.000 0.295 66 V C -2.096 174.030 176.094 0.053 0.000 1.297 66 V CA -0.811 61.496 62.300 0.010 0.000 0.962 66 V CB 1.988 33.799 31.823 -0.020 0.000 1.081 66 V HN 0.932 nan 8.190 nan 0.000 0.432 67 K N 4.304 124.725 120.400 0.036 0.000 2.482 67 K HA 0.937 5.257 4.320 -0.000 0.000 0.257 67 K C 0.039 176.654 176.600 0.025 0.000 0.969 67 K CA -0.109 56.206 56.287 0.046 0.000 0.842 67 K CB 1.774 34.301 32.500 0.045 0.000 1.359 67 K HN 2.132 nan 8.250 nan 0.000 0.441 68 G N -0.375 108.442 108.800 0.028 0.000 2.756 68 G HA2 0.254 4.213 3.960 -0.000 0.000 0.678 68 G HA3 0.254 4.213 3.960 -0.000 0.000 0.678 68 G C 0.365 175.265 174.900 -0.001 0.000 1.349 68 G CA 0.158 45.265 45.100 0.012 0.000 0.847 68 G HN 1.508 nan 8.290 nan 0.000 0.548 69 G N -0.946 107.848 108.800 -0.010 0.000 2.578 69 G HA2 0.446 4.406 3.960 -0.000 0.000 0.275 69 G HA3 0.446 4.406 3.960 -0.000 0.000 0.275 69 G C 1.310 176.196 174.900 -0.023 0.000 1.271 69 G CA 1.328 46.413 45.100 -0.025 0.000 0.941 69 G HN 2.736 nan 8.290 nan 0.000 0.564 70 G N -2.866 105.904 108.800 -0.049 0.000 3.166 70 G HA2 0.665 4.625 3.960 -0.000 0.000 0.267 70 G HA3 0.665 4.625 3.960 -0.000 0.000 0.267 70 G C 1.145 175.975 174.900 -0.117 0.000 1.256 70 G CA 0.200 45.270 45.100 -0.049 0.000 0.859 70 G HN 0.779 nan 8.290 nan 0.000 0.590 71 I N 1.290 121.789 120.570 -0.118 0.000 2.082 71 I HA -0.243 3.927 4.170 -0.000 0.000 0.221 71 I C 3.161 179.045 176.117 -0.387 0.000 1.010 71 I CA 2.559 63.721 61.300 -0.231 0.000 1.322 71 I CB -1.624 36.299 38.000 -0.127 0.000 1.044 71 I HN 0.553 nan 8.210 nan 0.000 0.384 72 S N 0.813 116.357 115.700 -0.260 0.000 2.419 72 S HA -0.088 4.382 4.470 -0.000 0.000 0.233 72 S C 2.119 176.590 174.600 -0.215 0.000 1.016 72 S CA 0.973 59.026 58.200 -0.244 0.000 0.974 72 S CB -1.319 61.801 63.200 -0.134 0.000 0.786 72 S HN 0.587 nan 8.310 nan 0.000 0.492 73 G N 1.495 110.189 108.800 -0.176 0.000 2.433 73 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 73 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 73 G C 1.506 176.310 174.900 -0.160 0.000 1.186 73 G CA 0.845 45.864 45.100 -0.135 0.000 0.779 73 G HN 0.569 nan 8.290 nan 0.000 0.543 74 Q N 0.220 119.891 119.800 -0.214 0.000 2.030 74 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 74 Q C 3.076 178.916 176.000 -0.266 0.000 0.986 74 Q CA 1.386 57.052 55.803 -0.227 0.000 0.843 74 Q CB -0.379 28.191 28.738 -0.281 0.000 0.904 74 Q HN 0.455 nan 8.270 nan 0.000 0.420 75 A N 0.933 123.473 122.820 -0.466 0.000 1.927 75 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 75 A C 2.258 179.755 177.584 -0.144 0.000 1.185 75 A CA 1.953 53.767 52.037 -0.372 0.000 0.639 75 A CB -1.275 17.412 19.000 -0.521 0.000 0.820 75 A HN 0.528 nan 8.150 nan 0.000 0.451 76 G N -1.432 107.287 108.800 -0.134 0.000 2.484 76 G HA2 0.174 4.134 3.960 -0.000 0.000 0.218 76 G HA3 0.174 4.134 3.960 -0.000 0.000 0.218 76 G C 1.563 176.443 174.900 -0.032 0.000 1.130 76 G CA 1.199 46.260 45.100 -0.066 0.000 0.784 76 G HN 0.778 nan 8.290 nan 0.000 0.543 77 A N 1.173 123.961 122.820 -0.053 0.000 1.854 77 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 77 A C 2.323 179.904 177.584 -0.004 0.000 1.192 77 A CA 1.177 53.202 52.037 -0.019 0.000 0.611 77 A CB -0.359 18.614 19.000 -0.045 0.000 0.832 77 A HN 0.322 nan 8.150 nan 0.000 0.442 78 I N -0.845 119.699 120.570 -0.042 0.000 2.163 78 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 78 I C 2.669 178.750 176.117 -0.060 0.000 1.085 78 I CA 1.440 62.706 61.300 -0.058 0.000 1.347 78 I CB -0.458 37.520 38.000 -0.036 0.000 1.044 78 I HN 0.272 nan 8.210 nan 0.000 0.408 79 R N 0.881 121.351 120.500 -0.049 0.000 2.143 79 R HA -0.312 4.028 4.340 -0.000 0.000 0.239 79 R C 2.400 178.679 176.300 -0.035 0.000 1.126 79 R CA 2.663 58.714 56.100 -0.082 0.000 0.927 79 R CB -1.029 29.226 30.300 -0.076 0.000 0.860 79 R HN 0.490 nan 8.270 nan 0.000 0.433 80 H N -0.797 118.240 119.070 -0.056 0.000 2.521 80 H HA 0.024 4.580 4.556 -0.000 0.000 0.286 80 H C 1.701 176.991 175.328 -0.063 0.000 1.034 80 H CA 1.708 57.742 56.048 -0.025 0.000 1.278 80 H CB -0.311 29.443 29.762 -0.014 0.000 1.386 80 H HN 0.407 nan 8.280 nan 0.000 0.567 81 G N 0.214 108.938 108.800 -0.127 0.000 2.395 81 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.214 81 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.214 81 G C 1.704 176.454 174.900 -0.250 0.000 1.177 81 G CA 0.647 45.612 45.100 -0.225 0.000 0.794 81 G HN 0.415 nan 8.290 nan 0.000 0.532 82 I N 1.699 122.163 120.570 -0.177 0.000 2.099 82 I HA -0.226 3.944 4.170 -0.000 0.000 0.239 82 I C 3.317 179.358 176.117 -0.127 0.000 1.066 82 I CA 1.918 63.136 61.300 -0.137 0.000 1.324 82 I CB -0.810 37.130 38.000 -0.100 0.000 1.037 82 I HN 0.330 nan 8.210 nan 0.000 0.401 83 T N -0.561 113.921 114.554 -0.119 0.000 2.680 83 T HA -0.311 4.039 4.350 -0.000 0.000 0.268 83 T C 1.983 176.615 174.700 -0.112 0.000 1.033 83 T CA 1.682 63.737 62.100 -0.074 0.000 1.152 83 T CB -0.561 68.299 68.868 -0.012 0.000 0.859 83 T HN 0.322 nan 8.240 nan 0.000 0.452 84 R N 0.965 121.335 120.500 -0.217 0.000 2.093 84 R HA 0.359 4.699 4.340 -0.000 0.000 0.224 84 R C 2.959 179.172 176.300 -0.146 0.000 1.101 84 R CA 0.943 56.919 56.100 -0.206 0.000 0.979 84 R CB -0.497 29.615 30.300 -0.313 0.000 0.877 84 R HN 0.536 nan 8.270 nan 0.000 0.441 85 A N 0.556 123.277 122.820 -0.165 0.000 2.121 85 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 85 A C 1.738 179.301 177.584 -0.036 0.000 1.154 85 A CA 0.731 52.710 52.037 -0.097 0.000 0.679 85 A CB -0.153 18.772 19.000 -0.125 0.000 0.795 85 A HN 0.208 nan 8.150 nan 0.000 0.458 86 L N 0.304 121.500 121.223 -0.044 0.000 2.645 86 L HA 0.042 4.382 4.340 -0.000 0.000 0.235 86 L C 2.122 178.985 176.870 -0.011 0.000 1.150 86 L CA 0.521 55.358 54.840 -0.005 0.000 0.911 86 L CB -0.193 41.872 42.059 0.011 0.000 1.077 86 L HN 0.600 nan 8.230 nan 0.000 0.438 87 M N -1.225 118.349 119.600 -0.043 0.000 2.557 87 M HA -0.094 4.386 4.480 -0.000 0.000 0.259 87 M C 1.693 177.939 176.300 -0.089 0.000 1.086 87 M CA 1.613 56.886 55.300 -0.044 0.000 1.096 87 M CB -1.046 31.529 32.600 -0.042 0.000 1.424 87 M HN 0.471 nan 8.290 nan 0.000 0.488 88 E N 0.827 120.915 120.200 -0.186 0.000 2.048 88 E HA -0.274 4.076 4.350 -0.000 0.000 0.202 88 E C 1.708 178.105 176.600 -0.339 0.000 1.021 88 E CA 2.188 58.307 56.400 -0.467 0.000 0.825 88 E CB -1.368 27.782 29.700 -0.917 0.000 0.756 88 E HN 0.487 nan 8.360 nan 0.000 0.454 89 Y N 2.009 122.185 120.300 -0.207 0.000 2.114 89 Y HA -0.100 4.450 4.550 -0.000 0.000 0.282 89 Y C 0.269 176.112 175.900 -0.094 0.000 1.165 89 Y CA 1.803 59.828 58.100 -0.125 0.000 1.148 89 Y CB -0.120 38.297 38.460 -0.071 0.000 0.972 89 Y HN 0.489 nan 8.280 nan 0.000 0.504 90 D N -4.622 115.828 120.400 0.084 0.000 2.972 90 D HA 0.014 4.654 4.640 -0.000 0.000 0.294 90 D C -0.630 175.680 176.300 0.017 0.000 1.211 90 D CA -0.529 53.493 54.000 0.036 0.000 0.732 90 D CB 0.006 40.835 40.800 0.049 0.000 1.257 90 D HN -0.211 nan 8.370 nan 0.000 0.435 91 E N -0.322 119.882 120.200 0.007 0.000 2.403 91 E HA 0.061 4.411 4.350 -0.000 0.000 0.187 91 E C 0.891 177.493 176.600 0.002 0.000 1.073 91 E CA 0.229 56.630 56.400 0.002 0.000 0.888 91 E CB 0.302 30.002 29.700 0.000 0.000 1.035 91 E HN 0.395 nan 8.360 nan 0.000 0.471 92 S N 0.863 116.566 115.700 0.004 0.000 2.388 92 S HA -0.084 4.386 4.470 -0.000 0.000 0.223 92 S C 1.780 176.375 174.600 -0.009 0.000 1.034 92 S CA 0.513 58.711 58.200 -0.004 0.000 0.963 92 S CB 0.097 63.293 63.200 -0.006 0.000 0.827 92 S HN 0.266 nan 8.310 nan 0.000 0.481 93 L N 0.400 121.619 121.223 -0.007 0.000 2.395 93 L HA 0.411 4.751 4.340 -0.000 0.000 0.218 93 L C 1.700 178.572 176.870 0.003 0.000 1.130 93 L CA 1.011 55.846 54.840 -0.009 0.000 0.826 93 L CB -0.707 41.345 42.059 -0.012 0.000 0.941 93 L HN 0.073 nan 8.230 nan 0.000 0.451 94 R N 0.097 120.600 120.500 0.005 0.000 4.031 94 R HA 0.271 4.611 4.340 -0.000 0.000 0.269 94 R C -0.011 176.288 176.300 -0.003 0.000 1.668 94 R CA 0.219 56.322 56.100 0.005 0.000 1.432 94 R CB -0.004 30.297 30.300 0.001 0.000 1.374 94 R HN 0.448 nan 8.270 nan 0.000 0.681 95 S N -0.659 115.036 115.700 -0.008 0.000 2.918 95 S HA 0.063 4.533 4.470 -0.000 0.000 0.264 95 S C 0.761 175.346 174.600 -0.024 0.000 1.078 95 S CA -0.354 57.837 58.200 -0.015 0.000 0.918 95 S CB 0.526 63.719 63.200 -0.013 0.000 0.882 95 S HN 0.364 nan 8.310 nan 0.000 0.466 96 E N 1.433 121.619 120.200 -0.023 0.000 2.400 96 E HA 0.201 4.551 4.350 -0.000 0.000 0.195 96 E C 1.569 178.142 176.600 -0.044 0.000 1.012 96 E CA 0.166 56.546 56.400 -0.033 0.000 0.875 96 E CB -0.169 29.516 29.700 -0.025 0.000 0.859 96 E HN 0.263 nan 8.360 nan 0.000 0.498 97 L N 1.295 122.506 121.223 -0.021 0.000 2.217 97 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 97 L C 2.256 179.081 176.870 -0.074 0.000 1.107 97 L CA 1.297 56.134 54.840 -0.005 0.000 0.783 97 L CB -0.180 41.914 42.059 0.059 0.000 0.919 97 L HN -0.071 nan 8.230 nan 0.000 0.442 98 R N -0.382 120.083 120.500 -0.059 0.000 2.066 98 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 98 R C 2.261 178.486 176.300 -0.125 0.000 1.131 98 R CA 1.485 57.544 56.100 -0.069 0.000 0.955 98 R CB -0.169 30.108 30.300 -0.038 0.000 0.851 98 R HN 0.308 nan 8.270 nan 0.000 0.432 99 K N 0.033 120.360 120.400 -0.121 0.000 2.280 99 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 99 K C 1.581 178.043 176.600 -0.229 0.000 1.047 99 K CA 1.230 57.436 56.287 -0.135 0.000 0.942 99 K CB 0.022 32.464 32.500 -0.096 0.000 0.739 99 K HN 0.156 nan 8.250 nan 0.000 0.457 100 A N -0.087 122.513 122.820 -0.366 0.000 2.119 100 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 100 A C 1.577 178.573 177.584 -0.981 0.000 1.152 100 A CA 1.153 52.736 52.037 -0.756 0.000 0.708 100 A CB -0.361 18.012 19.000 -1.045 0.000 0.805 100 A HN 0.537 nan 8.150 nan 0.000 0.460 101 G N -1.523 106.962 108.800 -0.526 0.000 2.253 101 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 101 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 101 G C 0.604 175.446 174.900 -0.097 0.000 0.998 101 G CA 0.536 45.472 45.100 -0.274 0.000 0.621 101 G HN 0.489 nan 8.290 nan 0.000 0.524 102 F N 1.517 121.486 119.950 0.032 0.000 2.583 102 F HA 0.108 4.635 4.527 -0.000 0.000 0.297 102 F C 2.652 178.513 175.800 0.103 0.000 1.131 102 F CA 0.987 59.020 58.000 0.054 0.000 1.467 102 F CB -0.876 38.137 39.000 0.021 0.000 1.097 102 F HN 0.421 nan 8.300 nan 0.000 0.586 103 V N -3.653 116.376 119.914 0.191 0.000 2.649 103 V HA 0.017 4.137 4.120 -0.000 0.000 0.248 103 V C 0.980 177.240 176.094 0.276 0.000 1.054 103 V CA 0.642 63.042 62.300 0.167 0.000 1.073 103 V CB -1.216 30.648 31.823 0.068 0.000 0.699 103 V HN 0.139 nan 8.190 nan 0.000 0.463 104 T N 3.151 117.807 114.554 0.171 0.000 2.832 104 T HA 0.262 4.612 4.350 -0.000 0.000 0.296 104 T C 0.120 174.764 174.700 -0.093 0.000 0.968 104 T CA -0.174 61.964 62.100 0.064 0.000 1.107 104 T CB 0.676 69.549 68.868 0.008 0.000 0.916 104 T HN 0.332 nan 8.240 nan 0.000 0.517 105 R N 3.014 123.357 120.500 -0.262 0.000 2.351 105 R HA 0.023 4.363 4.340 -0.000 0.000 0.318 105 R C -0.701 175.469 176.300 -0.216 0.000 1.055 105 R CA -0.375 55.439 56.100 -0.476 0.000 0.968 105 R CB 0.101 30.177 30.300 -0.373 0.000 0.974 105 R HN 0.546 nan 8.270 nan 0.000 0.439 106 D N 3.899 124.188 120.400 -0.184 0.000 2.385 106 D HA 0.040 4.680 4.640 -0.000 0.000 0.260 106 D C 0.870 177.118 176.300 -0.087 0.000 1.326 106 D CA 0.224 54.164 54.000 -0.100 0.000 1.023 106 D CB 0.834 41.591 40.800 -0.072 0.000 1.083 106 D HN 0.564 nan 8.370 nan 0.000 0.517 107 A N 4.491 127.268 122.820 -0.071 0.000 2.225 107 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 107 A C 1.073 178.631 177.584 -0.044 0.000 1.164 107 A CA 0.417 52.421 52.037 -0.055 0.000 0.710 107 A CB -0.147 18.827 19.000 -0.043 0.000 0.780 107 A HN 0.427 nan 8.150 nan 0.000 0.473 108 R N 1.101 121.576 120.500 -0.042 0.000 2.480 108 R HA 0.144 4.484 4.340 -0.000 0.000 0.303 108 R C -0.501 175.779 176.300 -0.033 0.000 0.985 108 R CA 0.402 56.482 56.100 -0.034 0.000 1.051 108 R CB 0.158 30.439 30.300 -0.031 0.000 0.935 108 R HN 0.428 nan 8.270 nan 0.000 0.410 109 Q N 1.269 121.053 119.800 -0.027 0.000 2.458 109 Q HA 0.271 4.611 4.340 -0.000 0.000 0.282 109 Q C -0.271 175.717 176.000 -0.020 0.000 1.106 109 Q CA -1.025 54.763 55.803 -0.025 0.000 0.814 109 Q CB 2.138 30.863 28.738 -0.022 0.000 1.425 109 Q HN 0.485 nan 8.270 nan 0.000 0.437 110 V N -0.843 119.060 119.914 -0.019 0.000 2.557 110 V HA 0.054 4.174 4.120 -0.000 0.000 0.301 110 V C 0.277 176.363 176.094 -0.013 0.000 1.026 110 V CA -0.304 61.987 62.300 -0.015 0.000 1.137 110 V CB -0.191 31.623 31.823 -0.014 0.000 0.917 110 V HN 0.739 nan 8.190 nan 0.000 0.484 111 E N 5.156 125.349 120.200 -0.012 0.000 2.257 111 E HA 0.286 4.636 4.350 -0.000 0.000 0.278 111 E C 0.666 177.261 176.600 -0.009 0.000 1.049 111 E CA -0.553 55.841 56.400 -0.011 0.000 0.876 111 E CB 0.599 30.293 29.700 -0.011 0.000 1.035 111 E HN 0.880 nan 8.360 nan 0.000 0.419 112 R N 3.609 124.104 120.500 -0.009 0.000 2.756 112 R HA 0.047 4.387 4.340 -0.000 0.000 0.264 112 R C -0.042 176.254 176.300 -0.007 0.000 1.026 112 R CA -0.375 55.720 56.100 -0.007 0.000 1.121 112 R CB 0.537 30.832 30.300 -0.007 0.000 0.999 112 R HN 0.343 nan 8.270 nan 0.000 0.449 113 K N 2.031 122.427 120.400 -0.006 0.000 2.270 113 K HA 0.102 4.422 4.320 -0.000 0.000 0.276 113 K C -0.874 175.722 176.600 -0.005 0.000 1.023 113 K CA -0.285 55.999 56.287 -0.005 0.000 0.955 113 K CB 0.675 33.172 32.500 -0.004 0.000 0.975 113 K HN 0.646 nan 8.250 nan 0.000 0.471 114 K N 2.925 123.321 120.400 -0.006 0.000 2.345 114 K HA 0.166 4.486 4.320 -0.000 0.000 0.255 114 K C -0.688 175.908 176.600 -0.007 0.000 0.934 114 K CA -0.954 55.329 56.287 -0.007 0.000 0.801 114 K CB 2.203 34.698 32.500 -0.009 0.000 1.137 114 K HN 0.376 nan 8.250 nan 0.000 0.424 115 V N 2.677 122.587 119.914 -0.006 0.000 2.832 115 V HA -0.013 4.107 4.120 -0.000 0.000 0.299 115 V C 1.153 177.243 176.094 -0.007 0.000 1.201 115 V CA 2.535 64.832 62.300 -0.006 0.000 1.325 115 V CB -0.324 31.495 31.823 -0.006 0.000 0.871 115 V HN 1.104 nan 8.190 nan 0.000 0.509 116 G N 4.103 112.899 108.800 -0.006 0.000 2.225 116 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.254 116 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.254 116 G C -0.129 174.766 174.900 -0.008 0.000 0.988 116 G CA 0.318 45.414 45.100 -0.008 0.000 0.625 116 G HN 0.995 nan 8.290 nan 0.000 0.527 117 L N -0.806 120.413 121.223 -0.006 0.000 2.319 117 L HA 0.610 4.950 4.340 -0.000 0.000 0.267 117 L C 1.703 178.573 176.870 -0.000 0.000 1.011 117 L CA -1.103 53.734 54.840 -0.005 0.000 0.818 117 L CB 1.386 43.440 42.059 -0.008 0.000 1.316 117 L HN 0.032 nan 8.230 nan 0.000 0.432 118 R N 1.105 121.607 120.500 0.002 0.000 2.090 118 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 118 R C -0.528 175.774 176.300 0.002 0.000 1.110 118 R CA 1.214 57.316 56.100 0.004 0.000 0.973 118 R CB 0.255 30.560 30.300 0.008 0.000 0.869 118 R HN 0.686 nan 8.270 nan 0.000 0.440 119 K N -2.575 117.825 120.400 0.000 0.000 2.335 119 K HA 0.361 4.681 4.320 -0.000 0.000 0.365 119 K C -0.392 176.206 176.600 -0.003 0.000 1.490 119 K CA 0.109 56.395 56.287 -0.001 0.000 1.129 119 K CB 0.612 33.111 32.500 -0.000 0.000 1.406 119 K HN 0.063 nan 8.250 nan 0.000 0.487 120 A N 2.050 124.868 122.820 -0.005 0.000 4.785 120 A HA -0.336 3.984 4.320 -0.000 0.000 0.313 120 A C 1.213 178.792 177.584 -0.007 0.000 1.980 120 A CA 1.427 53.460 52.037 -0.006 0.000 0.726 120 A CB -1.266 17.730 19.000 -0.006 0.000 1.312 120 A HN 0.660 nan 8.150 nan 0.000 0.384 121 R N 0.110 120.606 120.500 -0.007 0.000 2.074 121 R HA 0.124 4.464 4.340 -0.000 0.000 0.218 121 R C 1.207 177.504 176.300 -0.006 0.000 1.137 121 R CA 0.755 56.851 56.100 -0.008 0.000 0.998 121 R CB -0.919 29.377 30.300 -0.007 0.000 0.895 121 R HN 0.783 nan 8.270 nan 0.000 0.442 122 R N 2.601 123.100 120.500 -0.002 0.000 2.478 122 R HA -0.172 4.168 4.340 -0.000 0.000 0.277 122 R C -0.353 175.949 176.300 0.002 0.000 0.913 122 R CA 0.631 56.733 56.100 0.002 0.000 1.125 122 R CB 0.004 30.307 30.300 0.004 0.000 0.863 122 R HN -0.033 nan 8.270 nan 0.000 0.426 123 R N 6.033 126.537 120.500 0.007 0.000 2.437 123 R HA 0.467 4.807 4.340 -0.000 0.000 0.310 123 R C -2.260 174.054 176.300 0.024 0.000 0.955 123 R CA -2.092 54.011 56.100 0.006 0.000 0.851 123 R CB 1.155 31.451 30.300 -0.006 0.000 1.161 123 R HN 0.548 nan 8.270 nan 0.000 0.446 124 P HA -0.106 nan 4.420 nan 0.000 0.257 124 P C -0.788 176.563 177.300 0.084 0.000 1.189 124 P CA 0.207 63.333 63.100 0.044 0.000 0.780 124 P CB 0.567 32.288 31.700 0.036 0.000 0.772 125 Q N 4.161 124.013 119.800 0.086 0.000 2.339 125 Q HA -0.063 4.277 4.340 -0.000 0.000 0.308 125 Q C -0.602 175.503 176.000 0.176 0.000 1.097 125 Q CA 0.464 56.340 55.803 0.123 0.000 1.007 125 Q CB -0.251 28.526 28.738 0.066 0.000 1.051 125 Q HN 0.493 nan 8.270 nan 0.000 0.381 126 F N 1.879 121.828 119.950 -0.001 0.000 2.450 126 F HA 0.558 5.085 4.527 -0.000 0.000 0.328 126 F C 0.221 176.020 175.800 -0.001 0.000 1.068 126 F CA -0.883 57.116 58.000 -0.001 0.000 1.007 126 F CB 0.740 39.739 39.000 -0.001 0.000 1.251 126 F HN 0.492 nan 8.300 nan 0.000 0.492 127 S N 1.705 117.118 115.700 -0.479 0.000 2.606 127 S HA 0.193 4.663 4.470 -0.000 0.000 0.257 127 S C 0.872 174.987 174.600 -0.808 0.000 1.327 127 S CA -0.183 57.723 58.200 -0.489 0.000 0.984 127 S CB 0.973 64.031 63.200 -0.236 0.000 0.941 127 S HN 0.869 nan 8.310 nan 0.000 0.576 128 K N 1.089 121.233 120.400 -0.427 0.000 1.987 128 K HA -0.091 4.229 4.320 -0.000 0.000 0.232 128 K C 0.899 177.305 176.600 -0.323 0.000 1.003 128 K CA 1.355 57.449 56.287 -0.322 0.000 1.066 128 K CB -0.592 31.808 32.500 -0.166 0.000 0.718 128 K HN 0.468 nan 8.250 nan 0.000 0.477 129 R N 0.000 120.397 120.500 -0.171 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 129 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535