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 1gy6_1_A DATA FIRST_RESID 3 DATA SEQUENCE DKPIWEQIGS SFIQHYYQLF DNDRTQLGAI YIDASCLTWE GQQFQGKAAI DATA SEQUENCE VEKLSSLPFQ KIQHSITAQD HQPTPDSCII SMVVGQLKAD EDPIMGFHQM DATA SEQUENCE FLLKNINDAW VCTNDMFRLA LHNFG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.231 176.300 -0.114 0.000 2.045 3 D CA 0.000 53.952 54.000 -0.080 0.000 0.868 3 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 4 K N 1.861 122.180 120.400 -0.135 0.000 2.258 4 K HA 0.445 4.743 4.320 -0.037 0.000 0.284 4 K C -2.526 173.890 176.600 -0.307 0.000 1.051 4 K CA -1.541 54.637 56.287 -0.182 0.000 0.923 4 K CB 0.895 33.309 32.500 -0.144 0.000 1.046 4 K HN -0.281 nan 8.250 nan 0.000 0.474 5 P HA -0.100 nan 4.420 nan 0.000 0.266 5 P C 0.820 177.608 177.300 -0.854 0.000 1.193 5 P CA -0.275 62.263 63.100 -0.936 0.000 0.770 5 P CB 0.416 31.144 31.700 -1.620 0.000 0.836 6 I N 1.125 121.254 120.570 -0.735 0.000 2.194 6 I HA -0.203 3.945 4.170 -0.037 0.000 0.246 6 I C 1.938 177.849 176.117 -0.343 0.000 1.093 6 I CA 1.636 62.711 61.300 -0.375 0.000 1.355 6 I CB -1.444 36.477 38.000 -0.131 0.000 1.046 6 I HN 0.629 nan 8.210 nan 0.000 0.413 7 W N 1.498 122.701 121.300 -0.162 0.000 2.374 7 W HA -0.076 4.584 4.660 -0.001 0.000 0.288 7 W C 2.015 178.372 176.519 -0.271 0.000 1.218 7 W CA 0.648 57.851 57.345 -0.238 0.000 1.245 7 W CB -1.337 28.044 29.460 -0.132 0.000 1.126 7 W HN 0.085 nan 8.180 nan 0.000 0.545 8 E N 0.695 120.699 120.200 -0.327 0.000 2.112 8 E HA -0.185 4.143 4.350 -0.037 0.000 0.190 8 E C 2.228 178.620 176.600 -0.347 0.000 0.979 8 E CA 1.353 57.595 56.400 -0.264 0.000 0.814 8 E CB -0.347 29.257 29.700 -0.160 0.000 0.762 8 E HN 0.513 nan 8.360 nan 0.000 0.460 9 Q N 0.355 119.971 119.800 -0.306 0.000 2.020 9 Q HA -0.166 4.152 4.340 -0.037 0.000 0.202 9 Q C 2.265 178.116 176.000 -0.248 0.000 0.982 9 Q CA 1.051 56.713 55.803 -0.236 0.000 0.838 9 Q CB -0.015 28.604 28.738 -0.199 0.000 0.899 9 Q HN 0.244 nan 8.270 nan 0.000 0.423 10 I N 0.338 120.721 120.570 -0.311 0.000 2.252 10 I HA -0.141 4.007 4.170 -0.037 0.000 0.245 10 I C 2.343 178.257 176.117 -0.339 0.000 1.102 10 I CA 1.560 62.640 61.300 -0.366 0.000 1.385 10 I CB -1.659 35.921 38.000 -0.701 0.000 1.064 10 I HN 0.267 nan 8.210 nan 0.000 0.414 11 G N -0.047 108.477 108.800 -0.459 0.000 2.418 11 G HA2 -0.208 3.730 3.960 -0.037 0.000 0.217 11 G HA3 -0.208 3.730 3.960 -0.037 0.000 0.217 11 G C 1.836 176.515 174.900 -0.369 0.000 1.158 11 G CA 0.954 45.760 45.100 -0.491 0.000 0.771 11 G HN 0.379 nan 8.290 nan 0.000 0.545 12 S N 0.909 116.316 115.700 -0.488 0.000 2.368 12 S HA -0.155 4.293 4.470 -0.037 0.000 0.225 12 S C 2.806 177.388 174.600 -0.029 0.000 1.030 12 S CA 1.761 59.889 58.200 -0.120 0.000 0.999 12 S CB -0.305 62.840 63.200 -0.092 0.000 0.844 12 S HN 0.659 nan 8.310 nan 0.000 0.459 13 S N 1.155 116.815 115.700 -0.066 0.000 2.383 13 S HA -0.062 4.386 4.470 -0.037 0.000 0.227 13 S C 1.676 176.273 174.600 -0.005 0.000 1.026 13 S CA 0.765 58.946 58.200 -0.030 0.000 0.981 13 S CB -0.770 62.401 63.200 -0.048 0.000 0.818 13 S HN 0.498 nan 8.310 nan 0.000 0.472 14 F N 2.693 122.572 119.950 -0.119 0.000 2.102 14 F HA -0.013 4.489 4.527 -0.041 0.000 0.298 14 F C 1.978 177.674 175.800 -0.173 0.000 1.105 14 F CA 1.166 59.093 58.000 -0.122 0.000 1.239 14 F CB -0.310 38.573 39.000 -0.196 0.000 0.991 14 F HN 0.077 nan 8.300 nan 0.000 0.474 15 I N 0.880 121.397 120.570 -0.088 0.000 2.163 15 I HA -0.344 3.804 4.170 -0.037 0.000 0.243 15 I C 2.496 178.543 176.117 -0.117 0.000 1.085 15 I CA 1.707 62.912 61.300 -0.158 0.000 1.347 15 I CB -1.688 36.434 38.000 0.203 0.000 1.044 15 I HN 0.392 nan 8.210 nan 0.000 0.408 16 Q N -0.199 119.605 119.800 0.006 0.000 2.050 16 Q HA -0.259 4.059 4.340 -0.037 0.000 0.202 16 Q C 2.489 178.494 176.000 0.008 0.000 0.980 16 Q CA 1.739 57.581 55.803 0.066 0.000 0.840 16 Q CB -0.256 28.519 28.738 0.061 0.000 0.898 16 Q HN 0.592 nan 8.270 nan 0.000 0.424 17 H N -1.067 117.883 119.070 -0.200 0.000 2.357 17 H HA -0.183 4.351 4.556 -0.037 0.000 0.301 17 H C 1.937 177.073 175.328 -0.320 0.000 1.082 17 H CA 1.540 57.444 56.048 -0.239 0.000 1.342 17 H CB -0.104 29.489 29.762 -0.281 0.000 1.389 17 H HN 0.419 nan 8.280 nan 0.000 0.511 18 Y N 0.684 120.507 120.300 -0.795 0.000 2.097 18 Y HA -0.328 4.200 4.550 -0.037 0.000 0.282 18 Y C 2.016 177.605 175.900 -0.519 0.000 1.152 18 Y CA 2.136 59.715 58.100 -0.868 0.000 1.136 18 Y CB -0.735 36.978 38.460 -1.244 0.000 0.975 18 Y HN 0.218 nan 8.280 nan 0.000 0.498 19 Y N -0.421 119.833 120.300 -0.076 0.000 2.293 19 Y HA -0.255 4.271 4.550 -0.040 0.000 0.291 19 Y C 2.661 178.493 175.900 -0.113 0.000 1.137 19 Y CA 0.891 58.903 58.100 -0.147 0.000 1.202 19 Y CB -0.317 38.082 38.460 -0.102 0.000 0.990 19 Y HN 0.231 nan 8.280 nan 0.000 0.537 20 Q N 1.034 120.831 119.800 -0.007 0.000 2.084 20 Q HA -0.163 4.155 4.340 -0.037 0.000 0.202 20 Q C 1.864 177.808 176.000 -0.094 0.000 0.978 20 Q CA 1.717 57.509 55.803 -0.020 0.000 0.844 20 Q CB -0.508 28.220 28.738 -0.016 0.000 0.898 20 Q HN 0.549 nan 8.270 nan 0.000 0.426 21 L N -0.829 120.238 121.223 -0.259 0.000 2.056 21 L HA -0.071 4.247 4.340 -0.037 0.000 0.207 21 L C 2.219 178.960 176.870 -0.216 0.000 1.078 21 L CA 1.014 55.678 54.840 -0.292 0.000 0.749 21 L CB -0.450 41.322 42.059 -0.477 0.000 0.901 21 L HN 0.269 nan 8.230 nan 0.000 0.433 22 F N 1.111 120.842 119.950 -0.365 0.000 2.102 22 F HA -0.266 4.239 4.527 -0.037 0.000 0.298 22 F C 2.087 177.846 175.800 -0.069 0.000 1.105 22 F CA 1.618 59.464 58.000 -0.256 0.000 1.239 22 F CB 0.065 38.888 39.000 -0.294 0.000 0.991 22 F HN 0.139 nan 8.300 nan 0.000 0.474 23 D N -0.644 119.912 120.400 0.260 0.000 2.347 23 D HA -0.060 4.558 4.640 -0.037 0.000 0.215 23 D C 1.207 177.561 176.300 0.090 0.000 0.976 23 D CA 0.817 54.944 54.000 0.212 0.000 0.884 23 D CB -0.218 40.703 40.800 0.201 0.000 0.915 23 D HN 0.406 nan 8.370 nan 0.000 0.526 24 N N -0.626 118.090 118.700 0.026 0.000 2.606 24 N HA 0.014 4.732 4.740 -0.037 0.000 0.208 24 N C -0.380 175.105 175.510 -0.042 0.000 1.046 24 N CA 0.133 53.180 53.050 -0.005 0.000 0.891 24 N CB 1.017 39.498 38.487 -0.011 0.000 1.344 24 N HN -0.149 nan 8.380 nan 0.000 0.437 25 D N -0.218 120.129 120.400 -0.089 0.000 2.445 25 D HA 0.103 4.721 4.640 -0.037 0.000 0.236 25 D C 0.108 176.290 176.300 -0.197 0.000 1.315 25 D CA -0.252 53.677 54.000 -0.119 0.000 0.924 25 D CB 0.432 41.177 40.800 -0.090 0.000 1.447 25 D HN 0.157 nan 8.370 nan 0.000 0.532 26 R N 0.516 120.847 120.500 -0.281 0.000 2.293 26 R HA -0.087 4.231 4.340 -0.037 0.000 0.219 26 R C 1.241 177.355 176.300 -0.311 0.000 1.091 26 R CA 1.533 57.372 56.100 -0.434 0.000 1.004 26 R CB -0.835 29.020 30.300 -0.741 0.000 0.865 26 R HN 0.284 nan 8.270 nan 0.000 0.469 27 T N -1.910 112.517 114.554 -0.213 0.000 3.051 27 T HA -0.028 4.300 4.350 -0.037 0.000 0.269 27 T C 1.473 176.101 174.700 -0.120 0.000 1.127 27 T CA 0.559 62.566 62.100 -0.155 0.000 1.107 27 T CB 0.090 68.888 68.868 -0.116 0.000 0.898 27 T HN 0.184 nan 8.240 nan 0.000 0.517 28 Q N 0.065 119.785 119.800 -0.133 0.000 2.246 28 Q HA 0.377 4.695 4.340 -0.037 0.000 0.202 28 Q C 1.742 177.675 176.000 -0.113 0.000 0.883 28 Q CA -0.024 55.719 55.803 -0.101 0.000 0.952 28 Q CB 0.126 28.806 28.738 -0.096 0.000 1.078 28 Q HN 0.549 nan 8.270 nan 0.000 0.493 29 L N -0.618 120.523 121.223 -0.136 0.000 2.376 29 L HA -0.019 4.299 4.340 -0.037 0.000 0.219 29 L C 2.032 178.928 176.870 0.043 0.000 1.133 29 L CA 0.697 55.465 54.840 -0.119 0.000 0.816 29 L CB -0.314 41.665 42.059 -0.134 0.000 0.933 29 L HN 0.253 nan 8.230 nan 0.000 0.449 30 G N -0.134 108.724 108.800 0.098 0.000 2.462 30 G HA2 -0.275 3.663 3.960 -0.037 0.000 0.220 30 G HA3 -0.275 3.663 3.960 -0.037 0.000 0.220 30 G C 1.736 176.723 174.900 0.144 0.000 1.121 30 G CA 0.757 45.974 45.100 0.195 0.000 0.758 30 G HN 0.472 nan 8.290 nan 0.000 0.559 31 A N 0.993 123.850 122.820 0.061 0.000 2.070 31 A HA 0.029 4.327 4.320 -0.037 0.000 0.220 31 A C 2.193 179.819 177.584 0.070 0.000 1.159 31 A CA 1.520 53.594 52.037 0.062 0.000 0.656 31 A CB -0.307 18.724 19.000 0.051 0.000 0.800 31 A HN 0.819 nan 8.150 nan 0.000 0.453 32 I N -5.192 115.380 120.570 0.003 0.000 3.883 32 I HA 0.319 4.467 4.170 -0.037 0.000 0.326 32 I C 0.274 176.361 176.117 -0.050 0.000 1.283 32 I CA -0.301 61.002 61.300 0.005 0.000 1.161 32 I CB -0.433 37.554 38.000 -0.021 0.000 1.012 32 I HN 0.190 nan 8.210 nan 0.000 0.421 33 Y N 1.441 121.855 120.300 0.190 0.000 2.631 33 Y HA 0.758 5.287 4.550 -0.035 0.000 0.328 33 Y C 0.306 176.276 175.900 0.116 0.000 1.118 33 Y CA -1.318 56.883 58.100 0.168 0.000 1.206 33 Y CB 1.399 39.953 38.460 0.156 0.000 1.337 33 Y HN -0.024 nan 8.280 nan 0.000 0.515 34 I N -3.100 117.652 120.570 0.304 0.000 3.239 34 I HA 0.521 4.669 4.170 -0.037 0.000 0.314 34 I C -0.417 175.782 176.117 0.135 0.000 1.126 34 I CA -0.904 60.500 61.300 0.173 0.000 0.973 34 I CB 1.958 40.035 38.000 0.129 0.000 1.252 34 I HN 0.400 nan 8.210 nan 0.000 0.463 35 D N 2.064 122.519 120.400 0.091 0.000 2.182 35 D HA -0.108 4.510 4.640 -0.037 0.000 0.201 35 D C 1.774 178.113 176.300 0.065 0.000 0.986 35 D CA 2.148 56.188 54.000 0.067 0.000 0.847 35 D CB -0.009 40.821 40.800 0.050 0.000 0.942 35 D HN 0.671 nan 8.370 nan 0.000 0.467 36 A N -0.122 122.742 122.820 0.073 0.000 2.302 36 A HA 0.209 4.507 4.320 -0.037 0.000 0.219 36 A C 0.884 178.520 177.584 0.087 0.000 1.243 36 A CA -0.105 51.974 52.037 0.069 0.000 0.856 36 A CB 0.046 19.082 19.000 0.061 0.000 0.893 36 A HN 0.015 nan 8.150 nan 0.000 0.491 37 S N -0.838 114.925 115.700 0.105 0.000 2.603 37 S HA 0.391 4.839 4.470 -0.037 0.000 0.268 37 S C -0.149 174.501 174.600 0.083 0.000 1.317 37 S CA -0.141 58.136 58.200 0.128 0.000 1.012 37 S CB 0.728 64.041 63.200 0.188 0.000 0.926 37 S HN 0.448 nan 8.310 nan 0.000 0.539 38 C N 2.565 121.931 119.300 0.111 0.000 2.547 38 C HA 0.717 5.155 4.460 -0.037 0.000 0.313 38 C C -0.537 174.544 174.990 0.150 0.000 1.191 38 C CA -0.732 58.353 59.018 0.112 0.000 1.474 38 C CB 0.760 28.564 27.740 0.108 0.000 2.081 38 C HN 0.792 nan 8.230 nan 0.000 0.476 39 L N 3.070 124.404 121.223 0.185 0.000 2.365 39 L HA 0.765 5.083 4.340 -0.037 0.000 0.273 39 L C -0.297 176.799 176.870 0.377 0.000 1.000 39 L CA 0.412 55.419 54.840 0.278 0.000 0.819 39 L CB 2.053 44.254 42.059 0.235 0.000 1.284 39 L HN 0.708 nan 8.230 nan 0.000 0.418 40 T N 4.834 119.611 114.554 0.371 0.000 2.809 40 T HA 0.336 4.664 4.350 -0.037 0.000 0.284 40 T C -1.589 173.405 174.700 0.490 0.000 0.992 40 T CA -0.101 62.216 62.100 0.363 0.000 0.957 40 T CB 0.706 69.693 68.868 0.197 0.000 0.942 40 T HN 0.570 nan 8.240 nan 0.000 0.439 41 W N 3.668 125.199 121.300 0.385 0.000 2.424 41 W HA 0.254 4.891 4.660 -0.038 0.000 0.318 41 W C -0.392 176.349 176.519 0.370 0.000 1.016 41 W CA -0.574 57.023 57.345 0.420 0.000 1.268 41 W CB 0.738 30.409 29.460 0.352 0.000 1.297 41 W HN 0.684 nan 8.180 nan 0.000 0.428 42 E N 3.110 123.350 120.200 0.066 0.000 2.476 42 E HA -0.221 4.107 4.350 -0.037 0.000 0.251 42 E C 1.002 177.680 176.600 0.130 0.000 1.130 42 E CA 1.813 58.255 56.400 0.069 0.000 0.736 42 E CB -1.350 28.460 29.700 0.185 0.000 1.298 42 E HN 1.046 nan 8.360 nan 0.000 0.400 43 G N -0.267 108.600 108.800 0.111 0.000 2.225 43 G HA2 -0.385 3.553 3.960 -0.037 0.000 0.254 43 G HA3 -0.385 3.553 3.960 -0.037 0.000 0.254 43 G C 0.213 175.175 174.900 0.103 0.000 0.988 43 G CA 0.595 45.745 45.100 0.083 0.000 0.625 43 G HN 0.405 nan 8.290 nan 0.000 0.527 44 Q N 0.656 120.568 119.800 0.187 0.000 2.257 44 Q HA 0.586 4.904 4.340 -0.037 0.000 0.255 44 Q C 0.008 176.033 176.000 0.042 0.000 0.920 44 Q CA -0.478 55.377 55.803 0.086 0.000 0.927 44 Q CB 0.705 29.537 28.738 0.157 0.000 1.229 44 Q HN 0.464 nan 8.270 nan 0.000 0.433 45 Q N 3.151 122.838 119.800 -0.188 0.000 2.230 45 Q HA 0.404 4.722 4.340 -0.037 0.000 0.253 45 Q C -1.596 174.121 176.000 -0.472 0.000 0.919 45 Q CA -0.449 55.275 55.803 -0.130 0.000 0.908 45 Q CB 0.782 29.489 28.738 -0.052 0.000 1.245 45 Q HN 0.546 nan 8.270 nan 0.000 0.437 46 F N 1.870 121.860 119.950 0.067 0.000 2.507 46 F HA 0.353 4.857 4.527 -0.037 0.000 0.328 46 F C -0.267 175.539 175.800 0.010 0.000 1.136 46 F CA -0.714 57.305 58.000 0.030 0.000 0.930 46 F CB 1.927 40.936 39.000 0.015 0.000 1.166 46 F HN 0.386 nan 8.300 nan 0.000 0.436 47 Q N 1.779 121.657 119.800 0.130 0.000 2.282 47 Q HA 0.686 5.004 4.340 -0.037 0.000 0.260 47 Q C -0.025 176.015 176.000 0.066 0.000 0.964 47 Q CA -0.914 54.938 55.803 0.081 0.000 0.880 47 Q CB 2.299 31.066 28.738 0.047 0.000 1.286 47 Q HN 0.998 nan 8.270 nan 0.000 0.445 48 G N 1.672 110.499 108.800 0.045 0.000 2.777 48 G HA2 -0.240 3.698 3.960 -0.037 0.000 0.686 48 G HA3 -0.240 3.698 3.960 -0.037 0.000 0.686 48 G C 0.143 175.042 174.900 -0.001 0.000 1.177 48 G CA -0.086 45.033 45.100 0.032 0.000 0.775 48 G HN 0.719 nan 8.290 nan 0.000 0.613 49 K N 1.174 121.578 120.400 0.008 0.000 2.044 49 K HA -0.094 4.204 4.320 -0.037 0.000 0.210 49 K C 2.932 179.516 176.600 -0.026 0.000 1.049 49 K CA 2.646 58.929 56.287 -0.007 0.000 0.927 49 K CB -0.341 32.204 32.500 0.075 0.000 0.713 49 K HN 1.223 nan 8.250 nan 0.000 0.443 50 A N 0.958 123.777 122.820 -0.001 0.000 1.892 50 A HA -0.173 4.125 4.320 -0.037 0.000 0.218 50 A C 2.361 179.929 177.584 -0.026 0.000 1.188 50 A CA 2.254 54.285 52.037 -0.009 0.000 0.631 50 A CB -0.978 18.025 19.000 0.005 0.000 0.822 50 A HN 0.545 nan 8.150 nan 0.000 0.447 51 A N -0.518 122.302 122.820 0.000 0.000 1.969 51 A HA -0.004 4.294 4.320 -0.037 0.000 0.218 51 A C 2.118 179.662 177.584 -0.066 0.000 1.169 51 A CA 1.409 53.465 52.037 0.032 0.000 0.635 51 A CB -0.548 18.535 19.000 0.139 0.000 0.810 51 A HN 0.513 nan 8.150 nan 0.000 0.445 52 I N -0.556 119.945 120.570 -0.114 0.000 2.202 52 I HA -0.187 3.961 4.170 -0.037 0.000 0.242 52 I C 2.293 178.241 176.117 -0.282 0.000 1.091 52 I CA 1.065 62.209 61.300 -0.260 0.000 1.368 52 I CB -0.294 37.456 38.000 -0.417 0.000 1.058 52 I HN 0.138 nan 8.210 nan 0.000 0.410 53 V N 0.788 120.591 119.914 -0.184 0.000 2.407 53 V HA -0.285 3.813 4.120 -0.037 0.000 0.248 53 V C 2.462 178.442 176.094 -0.190 0.000 1.055 53 V CA 2.054 64.266 62.300 -0.146 0.000 1.049 53 V CB -0.702 31.082 31.823 -0.064 0.000 0.662 53 V HN 0.504 nan 8.190 nan 0.000 0.455 54 E N 0.680 120.778 120.200 -0.169 0.000 2.051 54 E HA -0.321 4.007 4.350 -0.037 0.000 0.192 54 E C 2.209 178.657 176.600 -0.254 0.000 0.991 54 E CA 1.768 58.069 56.400 -0.164 0.000 0.799 54 E CB -0.070 29.570 29.700 -0.100 0.000 0.748 54 E HN 0.480 nan 8.360 nan 0.000 0.449 55 K N 0.879 121.047 120.400 -0.386 0.000 2.002 55 K HA -0.123 4.175 4.320 -0.037 0.000 0.209 55 K C 2.135 178.405 176.600 -0.550 0.000 1.048 55 K CA 1.573 57.511 56.287 -0.582 0.000 0.930 55 K CB -0.572 31.219 32.500 -1.181 0.000 0.714 55 K HN 0.229 nan 8.250 nan 0.000 0.438 56 L N 0.461 121.359 121.223 -0.542 0.000 2.083 56 L HA -0.146 4.172 4.340 -0.037 0.000 0.209 56 L C 2.284 178.879 176.870 -0.458 0.000 1.083 56 L CA 1.489 55.982 54.840 -0.578 0.000 0.752 56 L CB -0.467 41.279 42.059 -0.522 0.000 0.899 56 L HN 0.164 nan 8.230 nan 0.000 0.433 57 S N -0.445 115.048 115.700 -0.346 0.000 2.423 57 S HA -0.132 4.316 4.470 -0.037 0.000 0.231 57 S C 2.114 176.582 174.600 -0.220 0.000 1.014 57 S CA 1.317 59.359 58.200 -0.262 0.000 0.965 57 S CB -0.179 62.903 63.200 -0.197 0.000 0.785 57 S HN 0.615 nan 8.310 nan 0.000 0.495 58 S N 1.214 116.773 115.700 -0.236 0.000 2.522 58 S HA 0.133 4.581 4.470 -0.037 0.000 0.227 58 S C 0.574 175.053 174.600 -0.202 0.000 0.986 58 S CA -0.117 57.967 58.200 -0.193 0.000 0.929 58 S CB -0.700 62.393 63.200 -0.179 0.000 0.769 58 S HN 0.368 nan 8.310 nan 0.000 0.529 59 L N 3.191 124.272 121.223 -0.236 0.000 2.601 59 L HA 0.153 4.471 4.340 -0.037 0.000 0.277 59 L C -1.514 175.173 176.870 -0.304 0.000 1.219 59 L CA -1.109 53.588 54.840 -0.238 0.000 0.915 59 L CB -0.095 41.921 42.059 -0.071 0.000 1.160 59 L HN 0.176 nan 8.230 nan 0.000 0.494 60 P HA 0.026 nan 4.420 nan 0.000 0.261 60 P C -0.651 176.322 177.300 -0.545 0.000 1.650 60 P CA 0.339 63.168 63.100 -0.451 0.000 0.846 60 P CB -0.428 31.050 31.700 -0.370 0.000 1.758 61 F N -0.487 119.470 119.950 0.011 0.000 2.480 61 F HA 0.370 4.876 4.527 -0.035 0.000 0.329 61 F C 1.876 177.681 175.800 0.007 0.000 1.091 61 F CA -0.778 57.237 58.000 0.025 0.000 0.972 61 F CB 1.897 40.928 39.000 0.051 0.000 1.150 61 F HN -0.192 nan 8.300 nan 0.000 0.467 62 Q N 0.954 120.878 119.800 0.206 0.000 2.324 62 Q HA 0.179 4.497 4.340 -0.037 0.000 0.207 62 Q C -0.288 175.773 176.000 0.102 0.000 0.928 62 Q CA 0.688 56.556 55.803 0.108 0.000 0.890 62 Q CB 0.627 29.408 28.738 0.072 0.000 1.001 62 Q HN 0.492 nan 8.270 nan 0.000 0.517 63 K N 0.492 120.962 120.400 0.117 0.000 2.468 63 K HA 0.507 4.805 4.320 -0.037 0.000 0.252 63 K C -1.614 175.017 176.600 0.051 0.000 0.932 63 K CA -0.694 55.638 56.287 0.075 0.000 0.794 63 K CB 2.628 35.158 32.500 0.050 0.000 1.241 63 K HN -0.109 nan 8.250 nan 0.000 0.428 64 I N 1.347 121.941 120.570 0.041 0.000 2.686 64 I HA 0.262 4.410 4.170 -0.037 0.000 0.295 64 I C -1.789 174.334 176.117 0.009 0.000 1.114 64 I CA -0.183 61.100 61.300 -0.028 0.000 1.038 64 I CB 2.241 40.263 38.000 0.036 0.000 1.238 64 I HN 0.655 nan 8.210 nan 0.000 0.420 65 Q N 4.928 124.685 119.800 -0.072 0.000 2.263 65 Q HA 0.474 4.792 4.340 -0.037 0.000 0.266 65 Q C -1.813 174.141 176.000 -0.077 0.000 1.002 65 Q CA -0.637 55.164 55.803 -0.004 0.000 0.790 65 Q CB 1.241 29.981 28.738 0.003 0.000 1.272 65 Q HN 0.791 nan 8.270 nan 0.000 0.435 66 H N 0.451 119.467 119.070 -0.090 0.000 2.479 66 H HA 0.567 5.102 4.556 -0.036 0.000 0.335 66 H C -0.690 174.600 175.328 -0.064 0.000 1.142 66 H CA -0.156 55.801 56.048 -0.151 0.000 1.234 66 H CB 1.871 31.353 29.762 -0.467 0.000 1.503 66 H HN 0.554 nan 8.280 nan 0.000 0.510 67 S N 2.974 118.762 115.700 0.146 0.000 2.557 67 S HA 0.462 4.910 4.470 -0.037 0.000 0.291 67 S C -0.905 173.735 174.600 0.067 0.000 1.116 67 S CA -0.975 57.273 58.200 0.079 0.000 0.992 67 S CB 0.968 64.198 63.200 0.049 0.000 1.028 67 S HN 0.364 nan 8.310 nan 0.000 0.484 68 I N 3.588 124.179 120.570 0.034 0.000 2.342 68 I HA 0.281 4.428 4.170 -0.037 0.000 0.291 68 I C 1.182 177.279 176.117 -0.034 0.000 1.010 68 I CA -0.223 61.078 61.300 0.003 0.000 1.308 68 I CB 0.735 38.779 38.000 0.074 0.000 1.400 68 I HN 0.834 nan 8.210 nan 0.000 0.488 69 T N 4.523 119.017 114.554 -0.101 0.000 2.983 69 T HA 0.329 4.657 4.350 -0.037 0.000 0.250 69 T C 0.614 175.270 174.700 -0.073 0.000 1.037 69 T CA 0.493 62.538 62.100 -0.091 0.000 1.142 69 T CB 0.436 69.223 68.868 -0.136 0.000 0.876 69 T HN 0.741 nan 8.240 nan 0.000 0.455 70 A N 1.428 124.192 122.820 -0.094 0.000 2.589 70 A HA 0.676 4.974 4.320 -0.037 0.000 0.296 70 A C -1.794 175.744 177.584 -0.076 0.000 1.062 70 A CA -1.018 50.976 52.037 -0.071 0.000 0.686 70 A CB 1.297 20.244 19.000 -0.087 0.000 1.282 70 A HN 0.293 nan 8.150 nan 0.000 0.404 71 Q N 1.305 121.075 119.800 -0.050 0.000 2.289 71 Q HA 0.694 5.012 4.340 -0.037 0.000 0.270 71 Q C -1.910 173.975 176.000 -0.192 0.000 1.038 71 Q CA -0.868 54.876 55.803 -0.097 0.000 0.812 71 Q CB 2.636 31.396 28.738 0.037 0.000 1.300 71 Q HN 0.504 nan 8.270 nan 0.000 0.427 72 D N 1.749 121.947 120.400 -0.337 0.000 2.481 72 D HA 0.455 5.073 4.640 -0.037 0.000 0.244 72 D C -1.083 174.921 176.300 -0.494 0.000 1.057 72 D CA -0.372 53.462 54.000 -0.276 0.000 0.848 72 D CB 1.652 42.375 40.800 -0.127 0.000 1.388 72 D HN 0.568 nan 8.370 nan 0.000 0.475 73 H N 0.120 119.252 119.070 0.102 0.000 2.768 73 H HA 0.533 5.066 4.556 -0.040 0.000 0.371 73 H C -0.527 174.877 175.328 0.127 0.000 1.151 73 H CA -0.590 55.534 56.048 0.126 0.000 1.165 73 H CB 2.126 31.996 29.762 0.181 0.000 1.722 73 H HN 0.054 nan 8.280 nan 0.000 0.543 74 Q N 1.751 121.595 119.800 0.073 0.000 2.418 74 Q HA 0.344 4.662 4.340 -0.037 0.000 0.282 74 Q C -2.909 172.831 176.000 -0.433 0.000 1.044 74 Q CA -2.247 53.393 55.803 -0.272 0.000 0.813 74 Q CB 3.424 32.049 28.738 -0.189 0.000 1.428 74 Q HN 0.403 nan 8.270 nan 0.000 0.402 75 P HA 0.103 nan 4.420 nan 0.000 0.281 75 P C -0.819 176.288 177.300 -0.320 0.000 1.249 75 P CA -0.192 62.560 63.100 -0.580 0.000 0.810 75 P CB 1.240 32.365 31.700 -0.958 0.000 1.008 76 T N -1.670 112.792 114.554 -0.153 0.000 2.950 76 T HA 0.475 4.803 4.350 -0.037 0.000 0.288 76 T C -1.932 172.731 174.700 -0.061 0.000 1.035 76 T CA -2.136 59.910 62.100 -0.091 0.000 1.028 76 T CB 0.648 69.495 68.868 -0.034 0.000 1.109 76 T HN 0.065 nan 8.240 nan 0.000 0.514 77 P HA 0.023 nan 4.420 nan 0.000 0.221 77 P C 0.359 177.657 177.300 -0.003 0.000 1.145 77 P CA 0.847 63.932 63.100 -0.026 0.000 0.795 77 P CB 0.070 31.757 31.700 -0.022 0.000 0.775 78 D N -1.263 119.143 120.400 0.009 0.000 2.587 78 D HA 0.127 4.745 4.640 -0.037 0.000 0.233 78 D C 0.063 176.391 176.300 0.047 0.000 1.213 78 D CA 0.028 54.042 54.000 0.024 0.000 0.827 78 D CB -0.093 40.722 40.800 0.024 0.000 1.006 78 D HN -0.102 nan 8.370 nan 0.000 0.490 79 S N -0.546 115.189 115.700 0.058 0.000 3.476 79 S HA -0.181 4.267 4.470 -0.037 0.000 0.309 79 S C 0.612 175.338 174.600 0.209 0.000 1.222 79 S CA 0.323 58.594 58.200 0.118 0.000 0.922 79 S CB -1.876 61.384 63.200 0.100 0.000 1.023 79 S HN 0.485 nan 8.310 nan 0.000 0.591 80 C N 0.612 120.008 119.300 0.160 0.000 2.352 80 C HA 0.777 5.215 4.460 -0.037 0.000 0.387 80 C C 0.744 175.819 174.990 0.142 0.000 1.294 80 C CA -0.760 58.397 59.018 0.231 0.000 2.137 80 C CB 0.531 28.357 27.740 0.144 0.000 2.146 80 C HN 0.588 nan 8.230 nan 0.000 0.559 81 I N 1.570 122.199 120.570 0.099 0.000 2.436 81 I HA 0.477 4.625 4.170 -0.037 0.000 0.289 81 I C -0.561 175.564 176.117 0.013 0.000 1.010 81 I CA -0.084 61.202 61.300 -0.022 0.000 1.098 81 I CB 1.194 39.076 38.000 -0.197 0.000 1.266 81 I HN 0.506 nan 8.210 nan 0.000 0.434 82 I N 5.037 125.620 120.570 0.022 0.000 2.441 82 I HA 0.499 4.647 4.170 -0.037 0.000 0.295 82 I C -0.635 175.534 176.117 0.086 0.000 0.994 82 I CA 0.130 61.459 61.300 0.049 0.000 1.144 82 I CB 1.413 39.424 38.000 0.018 0.000 1.314 82 I HN 0.515 nan 8.210 nan 0.000 0.445 83 S N 8.057 123.829 115.700 0.119 0.000 2.547 83 S HA 0.562 5.010 4.470 -0.037 0.000 0.281 83 S C -0.810 173.818 174.600 0.048 0.000 1.118 83 S CA -0.642 57.613 58.200 0.092 0.000 0.947 83 S CB 1.850 65.234 63.200 0.306 0.000 1.053 83 S HN 0.683 nan 8.310 nan 0.000 0.482 84 M N 3.544 123.094 119.600 -0.084 0.000 2.311 84 M HA 0.649 5.107 4.480 -0.037 0.000 0.325 84 M C -1.917 174.279 176.300 -0.173 0.000 1.061 84 M CA -0.548 54.678 55.300 -0.123 0.000 0.957 84 M CB 1.105 33.623 32.600 -0.137 0.000 1.646 84 M HN 0.452 nan 8.290 nan 0.000 0.434 85 V N 5.271 125.072 119.914 -0.188 0.000 2.540 85 V HA 0.628 4.726 4.120 -0.037 0.000 0.302 85 V C -0.829 175.028 176.094 -0.394 0.000 1.035 85 V CA -0.718 61.513 62.300 -0.115 0.000 0.873 85 V CB 1.995 33.986 31.823 0.280 0.000 0.992 85 V HN 0.689 nan 8.190 nan 0.000 0.428 86 V N 3.502 123.170 119.914 -0.410 0.000 2.604 86 V HA 1.015 5.113 4.120 -0.037 0.000 0.305 86 V C 0.489 176.210 176.094 -0.621 0.000 1.043 86 V CA 0.284 62.257 62.300 -0.544 0.000 0.888 86 V CB 1.471 33.082 31.823 -0.354 0.000 0.995 86 V HN 1.109 nan 8.190 nan 0.000 0.429 87 G N 3.650 111.840 108.800 -1.016 0.000 2.570 87 G HA2 0.586 4.524 3.960 -0.037 0.000 0.310 87 G HA3 0.586 4.524 3.960 -0.037 0.000 0.310 87 G C -1.905 172.678 174.900 -0.527 0.000 1.266 87 G CA -0.513 44.144 45.100 -0.740 0.000 0.825 87 G HN 0.499 nan 8.290 nan 0.000 0.483 88 Q N -0.918 118.854 119.800 -0.045 0.000 2.413 88 Q HA 0.660 4.978 4.340 -0.037 0.000 0.276 88 Q C -1.338 174.822 176.000 0.266 0.000 1.099 88 Q CA -0.868 55.012 55.803 0.128 0.000 0.814 88 Q CB 2.927 31.681 28.738 0.028 0.000 1.379 88 Q HN 0.653 nan 8.270 nan 0.000 0.436 89 L N -0.958 120.355 121.223 0.150 0.000 2.422 89 L HA 0.803 5.121 4.340 -0.037 0.000 0.264 89 L C -1.293 175.516 176.870 -0.103 0.000 0.984 89 L CA -0.854 53.940 54.840 -0.076 0.000 0.819 89 L CB 1.750 43.617 42.059 -0.319 0.000 1.330 89 L HN 0.334 nan 8.230 nan 0.000 0.410 90 K N 2.270 122.582 120.400 -0.147 0.000 2.535 90 K HA 0.898 5.196 4.320 -0.037 0.000 0.253 90 K C -1.354 175.152 176.600 -0.158 0.000 0.953 90 K CA -0.121 56.101 56.287 -0.109 0.000 0.863 90 K CB 1.653 34.122 32.500 -0.053 0.000 1.111 90 K HN 1.064 nan 8.250 nan 0.000 0.431 91 A N 4.177 126.884 122.820 -0.188 0.000 2.331 91 A HA 0.668 4.966 4.320 -0.037 0.000 0.320 91 A C -0.370 177.199 177.584 -0.025 0.000 1.138 91 A CA -0.361 51.548 52.037 -0.213 0.000 0.790 91 A CB 0.372 18.977 19.000 -0.658 0.000 1.206 91 A HN 0.927 nan 8.150 nan 0.000 0.470 92 D N 0.726 121.150 120.400 0.041 0.000 3.584 92 D HA -0.184 4.434 4.640 -0.037 0.000 0.153 92 D C 0.077 176.409 176.300 0.052 0.000 0.949 92 D CA 1.747 55.793 54.000 0.078 0.000 1.011 92 D CB -0.192 40.696 40.800 0.146 0.000 0.476 92 D HN 0.652 nan 8.370 nan 0.000 0.460 93 E N 1.772 122.011 120.200 0.065 0.000 2.651 93 E HA 0.168 4.496 4.350 -0.037 0.000 0.213 93 E C -0.563 176.070 176.600 0.056 0.000 1.028 93 E CA -0.076 56.353 56.400 0.048 0.000 1.183 93 E CB -0.059 29.666 29.700 0.042 0.000 1.188 93 E HN 0.261 nan 8.360 nan 0.000 0.444 94 D N 2.031 122.471 120.400 0.067 0.000 2.329 94 D HA 0.175 4.793 4.640 -0.037 0.000 0.246 94 D C -1.986 174.341 176.300 0.045 0.000 1.111 94 D CA -1.375 52.671 54.000 0.076 0.000 0.941 94 D CB 0.964 41.828 40.800 0.107 0.000 1.169 94 D HN -0.009 nan 8.370 nan 0.000 0.441 95 P HA 0.116 nan 4.420 nan 0.000 0.269 95 P C 0.071 177.385 177.300 0.023 0.000 1.215 95 P CA -0.117 63.003 63.100 0.034 0.000 0.780 95 P CB 0.807 32.534 31.700 0.044 0.000 0.898 96 I N 2.423 123.000 120.570 0.012 0.000 2.588 96 I HA 0.117 4.265 4.170 -0.037 0.000 0.283 96 I C 0.959 177.087 176.117 0.019 0.000 1.119 96 I CA 0.560 61.863 61.300 0.006 0.000 1.419 96 I CB -0.124 37.879 38.000 0.003 0.000 1.394 96 I HN 0.214 nan 8.210 nan 0.000 0.562 97 M N 3.836 123.453 119.600 0.029 0.000 2.593 97 M HA 0.472 4.930 4.480 -0.037 0.000 0.290 97 M C 0.082 176.419 176.300 0.060 0.000 1.244 97 M CA -0.528 54.797 55.300 0.042 0.000 0.857 97 M CB 2.185 34.818 32.600 0.055 0.000 1.738 97 M HN 0.598 nan 8.290 nan 0.000 0.461 98 G N 0.829 109.643 108.800 0.023 0.000 2.572 98 G HA2 0.648 4.586 3.960 -0.037 0.000 0.261 98 G HA3 0.648 4.586 3.960 -0.037 0.000 0.261 98 G C -1.299 173.623 174.900 0.038 0.000 1.197 98 G CA -0.217 44.872 45.100 -0.019 0.000 0.870 98 G HN 0.709 nan 8.290 nan 0.000 0.548 99 F N -1.268 118.618 119.950 -0.107 0.000 2.645 99 F HA 0.715 5.219 4.527 -0.038 0.000 0.310 99 F C -1.039 174.682 175.800 -0.131 0.000 1.102 99 F CA -1.535 56.345 58.000 -0.199 0.000 0.952 99 F CB 1.574 40.477 39.000 -0.162 0.000 1.326 99 F HN 0.687 nan 8.300 nan 0.000 0.456 100 H N 0.864 119.820 119.070 -0.189 0.000 2.600 100 H HA 0.627 5.162 4.556 -0.034 0.000 0.357 100 H C -1.601 173.719 175.328 -0.014 0.000 1.106 100 H CA -0.524 55.415 56.048 -0.182 0.000 1.193 100 H CB 1.953 31.596 29.762 -0.198 0.000 1.594 100 H HN 0.904 nan 8.280 nan 0.000 0.526 101 Q N 4.564 124.500 119.800 0.228 0.000 2.377 101 Q HA 0.340 4.658 4.340 -0.037 0.000 0.279 101 Q C -1.859 174.118 176.000 -0.039 0.000 1.049 101 Q CA -1.115 54.800 55.803 0.187 0.000 0.825 101 Q CB 2.117 31.041 28.738 0.310 0.000 1.401 101 Q HN 0.618 nan 8.270 nan 0.000 0.404 102 M N 3.801 123.293 119.600 -0.179 0.000 2.465 102 M HA 0.558 5.016 4.480 -0.037 0.000 0.316 102 M C -2.090 173.970 176.300 -0.400 0.000 1.121 102 M CA -0.392 54.813 55.300 -0.158 0.000 0.934 102 M CB 1.238 33.851 32.600 0.021 0.000 1.692 102 M HN 0.725 nan 8.290 nan 0.000 0.444 103 F N 4.365 124.350 119.950 0.057 0.000 2.540 103 F HA 0.606 5.111 4.527 -0.037 0.000 0.317 103 F C -0.767 175.010 175.800 -0.038 0.000 1.104 103 F CA -0.932 57.064 58.000 -0.007 0.000 0.913 103 F CB 1.823 40.763 39.000 -0.101 0.000 1.170 103 F HN 0.458 nan 8.300 nan 0.000 0.450 104 L N 4.730 126.046 121.223 0.156 0.000 2.325 104 L HA 0.660 4.978 4.340 -0.037 0.000 0.281 104 L C -1.380 175.512 176.870 0.037 0.000 1.004 104 L CA -0.464 54.427 54.840 0.085 0.000 0.823 104 L CB 1.091 43.204 42.059 0.090 0.000 1.236 104 L HN 0.509 nan 8.230 nan 0.000 0.415 105 L N 4.776 126.006 121.223 0.012 0.000 2.334 105 L HA 0.641 4.959 4.340 -0.037 0.000 0.276 105 L C -0.402 176.660 176.870 0.320 0.000 1.014 105 L CA -0.761 54.111 54.840 0.055 0.000 0.815 105 L CB 1.806 43.812 42.059 -0.089 0.000 1.268 105 L HN 0.580 nan 8.230 nan 0.000 0.428 106 K N 1.705 122.288 120.400 0.305 0.000 2.426 106 K HA 0.330 4.628 4.320 -0.037 0.000 0.251 106 K C -1.140 175.367 176.600 -0.154 0.000 0.941 106 K CA -0.747 55.641 56.287 0.169 0.000 0.808 106 K CB 2.189 34.728 32.500 0.064 0.000 1.265 106 K HN 0.565 nan 8.250 nan 0.000 0.432 107 N N 3.588 121.853 118.700 -0.724 0.000 2.414 107 N HA 0.321 5.039 4.740 -0.037 0.000 0.256 107 N C -1.300 173.934 175.510 -0.461 0.000 1.029 107 N CA -0.292 52.137 53.050 -1.035 0.000 0.948 107 N CB 0.454 37.995 38.487 -1.577 0.000 1.102 107 N HN 0.402 nan 8.380 nan 0.000 0.496 108 I N 2.474 122.863 120.570 -0.301 0.000 2.533 108 I HA 0.272 4.420 4.170 -0.037 0.000 0.290 108 I C -0.280 175.759 176.117 -0.130 0.000 1.056 108 I CA -0.966 60.237 61.300 -0.162 0.000 1.057 108 I CB 1.761 39.712 38.000 -0.081 0.000 1.240 108 I HN 0.603 nan 8.210 nan 0.000 0.423 109 N N 4.120 122.758 118.700 -0.103 0.000 2.725 109 N HA -0.228 4.490 4.740 -0.037 0.000 0.251 109 N C -0.048 175.410 175.510 -0.087 0.000 1.031 109 N CA 1.358 54.364 53.050 -0.074 0.000 0.720 109 N CB -0.889 37.572 38.487 -0.043 0.000 0.930 109 N HN 0.907 nan 8.380 nan 0.000 0.543 110 D N -2.182 118.140 120.400 -0.130 0.000 2.800 110 D HA -0.190 4.428 4.640 -0.037 0.000 0.232 110 D C -0.478 175.748 176.300 -0.124 0.000 1.137 110 D CA 1.497 55.420 54.000 -0.129 0.000 0.718 110 D CB -1.003 39.757 40.800 -0.068 0.000 1.084 110 D HN 0.809 nan 8.370 nan 0.000 0.432 111 A N -0.292 122.418 122.820 -0.183 0.000 2.547 111 A HA 0.562 4.859 4.320 -0.037 0.000 0.297 111 A C -1.171 176.319 177.584 -0.157 0.000 1.056 111 A CA -0.757 51.224 52.037 -0.094 0.000 0.688 111 A CB 0.869 19.863 19.000 -0.009 0.000 1.282 111 A HN 0.145 nan 8.150 nan 0.000 0.400 112 W N 2.103 123.424 121.300 0.034 0.000 2.335 112 W HA 0.495 5.140 4.660 -0.026 0.000 0.306 112 W C 0.319 176.865 176.519 0.046 0.000 1.216 112 W CA 0.055 57.414 57.345 0.024 0.000 1.237 112 W CB 1.684 31.154 29.460 0.017 0.000 1.243 112 W HN 0.724 nan 8.180 nan 0.000 0.493 113 V N 1.088 121.125 119.914 0.205 0.000 3.074 113 V HA 0.572 4.670 4.120 -0.037 0.000 0.314 113 V C -0.658 175.484 176.094 0.080 0.000 1.117 113 V CA -1.675 60.722 62.300 0.161 0.000 1.014 113 V CB 1.368 33.269 31.823 0.130 0.000 1.057 113 V HN 0.543 nan 8.190 nan 0.000 0.438 114 C N 2.748 122.099 119.300 0.084 0.000 2.325 114 C HA 0.633 5.071 4.460 -0.037 0.000 0.347 114 C C 1.827 176.968 174.990 0.252 0.000 1.263 114 C CA 0.636 59.705 59.018 0.083 0.000 1.806 114 C CB 0.109 27.931 27.740 0.137 0.000 2.405 114 C HN 1.219 nan 8.230 nan 0.000 0.537 115 T N 1.743 116.414 114.554 0.194 0.000 3.037 115 T HA 0.212 4.540 4.350 -0.037 0.000 0.252 115 T C 0.406 175.232 174.700 0.210 0.000 1.073 115 T CA 0.351 62.568 62.100 0.195 0.000 1.091 115 T CB -0.110 68.835 68.868 0.129 0.000 0.935 115 T HN 0.741 nan 8.240 nan 0.000 0.488 116 N N 1.528 120.362 118.700 0.223 0.000 2.369 116 N HA 0.363 5.081 4.740 -0.037 0.000 0.287 116 N C -2.381 173.278 175.510 0.249 0.000 1.067 116 N CA -0.346 52.827 53.050 0.204 0.000 0.888 116 N CB 2.520 41.088 38.487 0.134 0.000 1.616 116 N HN 0.217 nan 8.380 nan 0.000 0.482 117 D N 2.751 123.311 120.400 0.267 0.000 2.788 117 D HA 0.432 5.050 4.640 -0.037 0.000 0.247 117 D C -1.146 175.266 176.300 0.188 0.000 1.236 117 D CA -0.162 53.980 54.000 0.237 0.000 0.898 117 D CB 1.277 42.396 40.800 0.532 0.000 1.401 117 D HN 0.364 nan 8.370 nan 0.000 0.549 118 M N 3.645 123.284 119.600 0.065 0.000 2.259 118 M HA 0.435 4.893 4.480 -0.037 0.000 0.304 118 M C -1.245 175.126 176.300 0.119 0.000 1.019 118 M CA -1.041 54.328 55.300 0.115 0.000 0.922 118 M CB 2.484 35.112 32.600 0.046 0.000 1.600 118 M HN 0.358 nan 8.290 nan 0.000 0.433 119 F N 3.157 123.094 119.950 -0.021 0.000 2.556 119 F HA 0.759 5.263 4.527 -0.038 0.000 0.314 119 F C -1.125 174.509 175.800 -0.277 0.000 1.106 119 F CA -0.496 57.405 58.000 -0.166 0.000 0.911 119 F CB 1.467 40.234 39.000 -0.388 0.000 1.190 119 F HN 0.602 nan 8.300 nan 0.000 0.448 120 R N 6.355 126.195 120.500 -1.100 0.000 2.564 120 R HA 0.584 4.902 4.340 -0.037 0.000 0.284 120 R C -2.332 173.403 176.300 -0.941 0.000 1.031 120 R CA -0.869 54.727 56.100 -0.842 0.000 0.904 120 R CB 1.724 31.787 30.300 -0.395 0.000 1.199 120 R HN 0.789 nan 8.270 nan 0.000 0.443 121 L N 3.324 124.143 121.223 -0.673 0.000 2.334 121 L HA 0.632 4.950 4.340 -0.037 0.000 0.277 121 L C -0.345 176.439 176.870 -0.144 0.000 1.075 121 L CA 0.013 54.669 54.840 -0.307 0.000 0.804 121 L CB 1.536 43.575 42.059 -0.033 0.000 1.174 121 L HN 0.825 nan 8.230 nan 0.000 0.438 122 A N 5.525 128.299 122.820 -0.078 0.000 2.371 122 A HA 0.536 4.834 4.320 -0.037 0.000 0.257 122 A C -0.540 177.040 177.584 -0.007 0.000 1.089 122 A CA -0.316 51.688 52.037 -0.056 0.000 0.794 122 A CB -0.011 18.958 19.000 -0.052 0.000 1.029 122 A HN 0.734 nan 8.150 nan 0.000 0.488 123 L N 0.806 122.025 121.223 -0.006 0.000 2.334 123 L HA 0.367 4.685 4.340 -0.037 0.000 0.272 123 L C 0.045 176.921 176.870 0.010 0.000 1.020 123 L CA -0.801 54.065 54.840 0.044 0.000 0.812 123 L CB 1.687 43.778 42.059 0.055 0.000 1.264 123 L HN 0.936 nan 8.230 nan 0.000 0.439 124 H N 1.820 120.844 119.070 -0.077 0.000 2.580 124 H HA 0.126 4.660 4.556 -0.037 0.000 0.322 124 H C -0.210 174.916 175.328 -0.337 0.000 1.082 124 H CA -0.107 55.776 56.048 -0.275 0.000 1.383 124 H CB 0.865 30.334 29.762 -0.489 0.000 1.450 124 H HN 0.531 nan 8.280 nan 0.000 0.505 125 N N 5.398 123.647 118.700 -0.753 0.000 2.402 125 N HA 0.071 4.789 4.740 -0.037 0.000 0.252 125 N C -0.883 174.354 175.510 -0.455 0.000 1.118 125 N CA -0.318 52.478 53.050 -0.424 0.000 0.945 125 N CB 0.338 38.640 38.487 -0.309 0.000 1.147 125 N HN 0.284 nan 8.380 nan 0.000 0.495 126 F N 1.354 121.324 119.950 0.035 0.000 2.375 126 F HA 0.564 5.070 4.527 -0.036 0.000 0.317 126 F C 1.473 177.298 175.800 0.042 0.000 1.124 126 F CA -0.165 57.904 58.000 0.115 0.000 1.050 126 F CB 1.217 40.303 39.000 0.142 0.000 1.314 126 F HN 0.352 nan 8.300 nan 0.000 0.511 127 G N 0.000 108.971 108.800 0.286 0.000 5.446 127 G HA2 0.000 3.938 3.960 -0.037 0.000 0.244 127 G HA3 0.000 3.938 3.960 -0.037 0.000 0.244 127 G CA 0.000 45.190 45.100 0.150 0.000 0.502 127 G HN 0.000 nan 8.290 nan 0.000 0.925