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 3gtz_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLSIVRIDAE DRWSDVVIYN NTLWYTGVPE NLDADAFEQT ANTLAQIDAV DATA SEQUENCE LEKQGSSKSR ILDATIFLSD KADFAAMNKA WDAWVVAGHA PVRCTVQAGL DATA SEQUENCE MNPKYKVEIK IVAAV 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.510 174.600 -0.150 0.000 1.055 0 S CA 0.000 58.160 58.200 -0.068 0.000 1.107 0 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 1 L N 2.121 123.289 121.223 -0.091 0.000 2.627 1 L HA 0.440 4.778 4.340 -0.002 0.000 0.232 1 L C 1.470 178.479 176.870 0.232 0.000 1.150 1 L CA 1.239 56.074 54.840 -0.009 0.000 0.917 1 L CB -0.597 41.492 42.059 0.050 0.000 1.104 1 L HN 0.936 nan 8.230 nan 0.000 0.445 2 S N 0.080 115.878 115.700 0.163 0.000 2.442 2 S HA 0.622 5.090 4.470 -0.002 0.000 0.297 2 S C 0.167 174.904 174.600 0.229 0.000 1.131 2 S CA -0.522 57.782 58.200 0.173 0.000 1.092 2 S CB 0.355 63.611 63.200 0.094 0.000 0.998 2 S HN 0.074 nan 8.310 nan 0.000 0.478 3 I N 3.075 123.778 120.570 0.221 0.000 2.529 3 I HA 0.256 4.425 4.170 -0.002 0.000 0.284 3 I C -0.393 175.799 176.117 0.124 0.000 1.082 3 I CA -0.597 60.823 61.300 0.200 0.000 1.406 3 I CB 1.374 39.404 38.000 0.050 0.000 1.405 3 I HN 0.275 nan 8.210 nan 0.000 0.548 4 V N 7.274 127.270 119.914 0.136 0.000 2.459 4 V HA 0.488 4.606 4.120 -0.002 0.000 0.295 4 V C -0.010 176.139 176.094 0.091 0.000 1.029 4 V CA -0.721 61.637 62.300 0.096 0.000 0.874 4 V CB 1.606 33.486 31.823 0.095 0.000 0.985 4 V HN 0.685 nan 8.190 nan 0.000 0.438 5 R N 4.955 125.490 120.500 0.060 0.000 2.599 5 R HA 0.751 5.090 4.340 -0.002 0.000 0.295 5 R C -1.395 174.930 176.300 0.042 0.000 0.963 5 R CA -0.722 55.408 56.100 0.051 0.000 0.883 5 R CB 2.565 32.878 30.300 0.022 0.000 1.171 5 R HN 0.589 nan 8.270 nan 0.000 0.450 6 I N 1.166 121.766 120.570 0.050 0.000 2.468 6 I HA 0.268 4.437 4.170 -0.002 0.000 0.284 6 I C -0.449 175.691 176.117 0.038 0.000 1.038 6 I CA -0.431 60.894 61.300 0.041 0.000 1.083 6 I CB 1.995 40.022 38.000 0.045 0.000 1.223 6 I HN 0.745 nan 8.210 nan 0.000 0.443 7 D N 5.063 125.474 120.400 0.018 0.000 2.217 7 D HA 0.839 5.478 4.640 -0.002 0.000 0.243 7 D C -0.409 175.898 176.300 0.012 0.000 1.054 7 D CA -0.323 53.681 54.000 0.007 0.000 0.838 7 D CB 2.191 42.981 40.800 -0.017 0.000 1.162 7 D HN 0.725 nan 8.370 nan 0.000 0.472 8 A N 1.213 124.045 122.820 0.021 0.000 2.371 8 A HA 0.583 4.902 4.320 -0.002 0.000 0.311 8 A C 0.763 178.361 177.584 0.024 0.000 1.068 8 A CA -0.377 51.675 52.037 0.025 0.000 0.744 8 A CB 1.187 20.209 19.000 0.036 0.000 1.239 8 A HN 0.649 nan 8.150 nan 0.000 0.435 9 E N 0.818 121.030 120.200 0.020 0.000 2.153 9 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 9 E C 0.238 176.862 176.600 0.041 0.000 0.988 9 E CA 1.506 57.919 56.400 0.022 0.000 0.811 9 E CB 0.082 29.793 29.700 0.019 0.000 0.746 9 E HN 0.835 nan 8.360 nan 0.000 0.466 10 D N -0.057 120.374 120.400 0.051 0.000 2.370 10 D HA -0.008 4.630 4.640 -0.002 0.000 0.230 10 D C 0.130 176.491 176.300 0.102 0.000 1.143 10 D CA 0.057 54.097 54.000 0.068 0.000 0.834 10 D CB -0.039 40.793 40.800 0.054 0.000 0.944 10 D HN -0.091 nan 8.370 nan 0.000 0.504 11 R N -0.482 120.088 120.500 0.117 0.000 2.522 11 R HA 0.210 4.548 4.340 -0.002 0.000 0.283 11 R C -0.716 175.695 176.300 0.185 0.000 1.074 11 R CA -0.850 55.356 56.100 0.176 0.000 0.925 11 R CB 0.686 31.086 30.300 0.167 0.000 1.205 11 R HN 0.088 nan 8.270 nan 0.000 0.436 12 W N 3.120 124.465 121.300 0.074 0.000 2.407 12 W HA 0.095 4.754 4.660 -0.002 0.000 0.305 12 W C 0.649 177.193 176.519 0.040 0.000 1.196 12 W CA 1.118 58.491 57.345 0.047 0.000 1.311 12 W CB 0.333 29.810 29.460 0.028 0.000 1.135 12 W HN 0.370 nan 8.180 nan 0.000 0.514 13 S N 1.282 117.091 115.700 0.182 0.000 2.554 13 S HA 0.189 4.658 4.470 -0.002 0.000 0.278 13 S C -0.273 174.384 174.600 0.094 0.000 1.242 13 S CA -0.901 57.309 58.200 0.017 0.000 1.051 13 S CB 0.370 63.580 63.200 0.017 0.000 0.986 13 S HN 0.013 nan 8.310 nan 0.000 0.502 14 D N 1.632 122.041 120.400 0.015 0.000 2.384 14 D HA 0.317 4.956 4.640 -0.002 0.000 0.244 14 D C -0.317 176.133 176.300 0.249 0.000 1.251 14 D CA -0.072 53.983 54.000 0.093 0.000 0.961 14 D CB 0.562 41.373 40.800 0.018 0.000 1.116 14 D HN 0.284 nan 8.370 nan 0.000 0.484 15 V N 0.661 120.709 119.914 0.224 0.000 2.555 15 V HA 0.428 4.547 4.120 -0.002 0.000 0.302 15 V C -0.099 176.119 176.094 0.207 0.000 1.038 15 V CA -0.750 61.712 62.300 0.270 0.000 0.887 15 V CB 1.990 33.908 31.823 0.158 0.000 0.991 15 V HN 0.213 nan 8.190 nan 0.000 0.434 16 V N 5.851 125.932 119.914 0.277 0.000 2.540 16 V HA 0.571 4.690 4.120 -0.002 0.000 0.302 16 V C -0.443 175.894 176.094 0.405 0.000 1.035 16 V CA -0.418 62.041 62.300 0.264 0.000 0.873 16 V CB 1.926 33.856 31.823 0.177 0.000 0.992 16 V HN 0.686 nan 8.190 nan 0.000 0.428 17 I N 5.072 125.836 120.570 0.324 0.000 2.436 17 I HA 0.582 4.750 4.170 -0.002 0.000 0.289 17 I C -1.390 174.973 176.117 0.410 0.000 1.010 17 I CA -0.738 60.763 61.300 0.335 0.000 1.098 17 I CB 1.881 39.991 38.000 0.183 0.000 1.266 17 I HN 0.691 nan 8.210 nan 0.000 0.434 18 Y N 6.411 126.903 120.300 0.320 0.000 2.424 18 Y HA 0.255 4.804 4.550 -0.002 0.000 0.323 18 Y C 0.049 176.090 175.900 0.235 0.000 1.174 18 Y CA -1.081 57.171 58.100 0.254 0.000 1.060 18 Y CB 1.180 39.790 38.460 0.250 0.000 1.314 18 Y HN 0.698 nan 8.280 nan 0.000 0.439 19 N N 4.009 122.406 118.700 -0.506 0.000 2.738 19 N HA -0.285 4.454 4.740 -0.002 0.000 0.249 19 N C -0.527 174.898 175.510 -0.141 0.000 1.047 19 N CA 1.711 54.495 53.050 -0.444 0.000 0.707 19 N CB -1.442 36.686 38.487 -0.597 0.000 0.937 19 N HN 0.904 nan 8.380 nan 0.000 0.545 20 N N -2.376 116.274 118.700 -0.083 0.000 2.714 20 N HA -0.205 4.534 4.740 -0.002 0.000 0.250 20 N C -1.170 174.307 175.510 -0.055 0.000 1.117 20 N CA 1.696 54.717 53.050 -0.048 0.000 0.719 20 N CB -0.926 37.528 38.487 -0.054 0.000 1.081 20 N HN 0.580 nan 8.380 nan 0.000 0.557 21 T N 0.214 114.738 114.554 -0.049 0.000 2.900 21 T HA 0.665 5.014 4.350 -0.002 0.000 0.295 21 T C -0.685 173.882 174.700 -0.222 0.000 1.044 21 T CA -0.648 61.321 62.100 -0.218 0.000 0.995 21 T CB 2.539 71.184 68.868 -0.371 0.000 1.072 21 T HN 0.210 nan 8.240 nan 0.000 0.473 22 L N 1.994 123.003 121.223 -0.357 0.000 2.386 22 L HA 0.712 5.051 4.340 -0.002 0.000 0.271 22 L C -1.573 175.169 176.870 -0.214 0.000 0.993 22 L CA -0.616 54.166 54.840 -0.097 0.000 0.819 22 L CB 1.464 43.519 42.059 -0.006 0.000 1.294 22 L HN 0.626 nan 8.230 nan 0.000 0.414 23 W N 4.393 125.783 121.300 0.150 0.000 2.689 23 W HA 0.467 5.126 4.660 -0.002 0.000 0.340 23 W C -1.324 175.345 176.519 0.249 0.000 1.060 23 W CA -0.672 56.774 57.345 0.168 0.000 1.218 23 W CB 1.998 31.537 29.460 0.130 0.000 1.410 23 W HN 0.459 nan 8.180 nan 0.000 0.528 24 Y N 0.602 121.075 120.300 0.288 0.000 2.521 24 Y HA 0.296 4.844 4.550 -0.002 0.000 0.326 24 Y C -1.095 174.924 175.900 0.198 0.000 1.176 24 Y CA -0.571 57.654 58.100 0.209 0.000 1.079 24 Y CB 1.290 39.838 38.460 0.146 0.000 1.341 24 Y HN 0.202 nan 8.280 nan 0.000 0.456 25 T N 4.093 118.290 114.554 -0.594 0.000 2.779 25 T HA 0.626 4.975 4.350 -0.002 0.000 0.280 25 T C -0.023 174.235 174.700 -0.735 0.000 0.987 25 T CA -0.314 61.547 62.100 -0.398 0.000 0.966 25 T CB 1.316 70.135 68.868 -0.081 0.000 0.933 25 T HN 0.954 nan 8.240 nan 0.000 0.442 26 G N 1.698 110.285 108.800 -0.354 0.000 2.325 26 G HA2 0.565 4.523 3.960 -0.002 0.000 0.298 26 G HA3 0.565 4.523 3.960 -0.002 0.000 0.298 26 G C -0.223 174.568 174.900 -0.181 0.000 1.134 26 G CA -0.596 44.407 45.100 -0.161 0.000 0.876 26 G HN 0.862 nan 8.290 nan 0.000 0.452 27 V N 1.044 120.840 119.914 -0.197 0.000 2.680 27 V HA 0.750 4.869 4.120 -0.002 0.000 0.309 27 V C -2.605 173.263 176.094 -0.378 0.000 1.052 27 V CA -2.748 59.295 62.300 -0.428 0.000 0.908 27 V CB 2.177 33.641 31.823 -0.598 0.000 1.001 27 V HN 0.512 nan 8.190 nan 0.000 0.431 28 P HA 0.312 nan 4.420 nan 0.000 0.266 28 P C 0.643 177.858 177.300 -0.143 0.000 1.193 28 P CA 1.132 64.062 63.100 -0.282 0.000 0.770 28 P CB 0.596 32.136 31.700 -0.268 0.000 0.836 29 E N 1.519 121.693 120.200 -0.043 0.000 2.372 29 E HA 0.033 4.381 4.350 -0.002 0.000 0.201 29 E C 0.306 176.930 176.600 0.040 0.000 0.938 29 E CA 0.485 56.897 56.400 0.020 0.000 0.944 29 E CB -0.651 29.064 29.700 0.026 0.000 0.937 29 E HN 0.611 nan 8.360 nan 0.000 0.495 30 N N 0.830 119.544 118.700 0.025 0.000 2.707 30 N HA 0.388 5.127 4.740 -0.002 0.000 0.235 30 N C 0.718 176.255 175.510 0.046 0.000 1.028 30 N CA -0.221 52.849 53.050 0.033 0.000 0.906 30 N CB 1.444 39.943 38.487 0.020 0.000 1.131 30 N HN 0.132 nan 8.380 nan 0.000 0.509 31 L N 0.386 121.648 121.223 0.065 0.000 2.127 31 L HA -0.169 4.169 4.340 -0.002 0.000 0.211 31 L C 0.967 177.866 176.870 0.048 0.000 1.089 31 L CA 1.180 56.066 54.840 0.077 0.000 0.757 31 L CB -0.079 42.016 42.059 0.060 0.000 0.899 31 L HN 0.538 nan 8.230 nan 0.000 0.434 32 D N 0.234 120.654 120.400 0.033 0.000 2.349 32 D HA 0.106 4.745 4.640 -0.002 0.000 0.215 32 D C 0.989 177.306 176.300 0.029 0.000 1.016 32 D CA 0.295 54.310 54.000 0.025 0.000 0.870 32 D CB 0.226 41.037 40.800 0.019 0.000 0.917 32 D HN 0.214 nan 8.370 nan 0.000 0.524 33 A N 1.746 124.585 122.820 0.032 0.000 2.366 33 A HA 0.226 4.545 4.320 -0.002 0.000 0.249 33 A C 0.428 178.035 177.584 0.040 0.000 1.084 33 A CA -0.509 51.550 52.037 0.035 0.000 0.794 33 A CB 0.437 19.454 19.000 0.028 0.000 1.034 33 A HN 0.054 nan 8.150 nan 0.000 0.491 34 D N 0.353 120.785 120.400 0.054 0.000 2.414 34 D HA 0.398 5.037 4.640 -0.002 0.000 0.251 34 D C 1.070 177.410 176.300 0.066 0.000 1.252 34 D CA 0.172 54.210 54.000 0.063 0.000 0.999 34 D CB 0.396 41.245 40.800 0.082 0.000 1.093 34 D HN 0.431 nan 8.370 nan 0.000 0.515 35 A N -0.452 122.413 122.820 0.074 0.000 1.930 35 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 35 A C 1.942 179.578 177.584 0.087 0.000 1.175 35 A CA 1.200 53.275 52.037 0.062 0.000 0.627 35 A CB -1.100 17.934 19.000 0.056 0.000 0.815 35 A HN 0.580 nan 8.150 nan 0.000 0.443 36 F N 0.745 120.704 119.950 0.015 0.000 2.113 36 F HA -0.122 4.404 4.527 -0.002 0.000 0.297 36 F C 2.226 178.034 175.800 0.014 0.000 1.103 36 F CA 2.090 60.103 58.000 0.023 0.000 1.248 36 F CB -0.238 38.779 39.000 0.028 0.000 0.999 36 F HN 0.302 nan 8.300 nan 0.000 0.475 37 E N 0.259 120.428 120.200 -0.052 0.000 2.058 37 E HA -0.267 4.082 4.350 -0.002 0.000 0.194 37 E C 2.167 178.657 176.600 -0.183 0.000 0.997 37 E CA 1.829 58.137 56.400 -0.153 0.000 0.801 37 E CB -0.267 29.442 29.700 0.015 0.000 0.746 37 E HN 0.633 nan 8.360 nan 0.000 0.450 38 Q N -0.645 119.090 119.800 -0.107 0.000 2.119 38 Q HA -0.091 4.248 4.340 -0.002 0.000 0.201 38 Q C 2.178 178.087 176.000 -0.152 0.000 0.972 38 Q CA 1.630 57.370 55.803 -0.106 0.000 0.847 38 Q CB -0.019 28.681 28.738 -0.064 0.000 0.903 38 Q HN 0.249 nan 8.270 nan 0.000 0.433 39 T N 0.987 115.439 114.554 -0.170 0.000 2.732 39 T HA -0.100 4.248 4.350 -0.002 0.000 0.261 39 T C 1.974 176.509 174.700 -0.276 0.000 1.040 39 T CA 1.205 63.197 62.100 -0.180 0.000 1.145 39 T CB -0.326 68.479 68.868 -0.106 0.000 0.866 39 T HN 0.371 nan 8.240 nan 0.000 0.427 40 A N 1.953 124.521 122.820 -0.420 0.000 1.908 40 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 40 A C 2.200 179.616 177.584 -0.279 0.000 1.181 40 A CA 2.107 53.881 52.037 -0.438 0.000 0.627 40 A CB -0.790 17.767 19.000 -0.739 0.000 0.818 40 A HN 0.456 nan 8.150 nan 0.000 0.445 41 N N -0.994 117.570 118.700 -0.227 0.000 2.300 41 N HA -0.062 4.676 4.740 -0.002 0.000 0.179 41 N C 1.630 177.068 175.510 -0.121 0.000 1.016 41 N CA 1.769 54.736 53.050 -0.138 0.000 0.876 41 N CB -0.325 38.103 38.487 -0.098 0.000 0.979 41 N HN 0.402 nan 8.380 nan 0.000 0.432 42 T N 0.897 115.362 114.554 -0.148 0.000 2.777 42 T HA -0.011 4.338 4.350 -0.002 0.000 0.266 42 T C 1.917 176.524 174.700 -0.156 0.000 1.040 42 T CA 0.719 62.746 62.100 -0.122 0.000 1.141 42 T CB -0.222 68.566 68.868 -0.133 0.000 0.868 42 T HN 0.157 nan 8.240 nan 0.000 0.444 43 L N 0.870 121.909 121.223 -0.307 0.000 2.042 43 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 43 L C 3.059 179.791 176.870 -0.231 0.000 1.076 43 L CA 1.298 55.817 54.840 -0.536 0.000 0.749 43 L CB -0.719 40.681 42.059 -1.098 0.000 0.893 43 L HN 0.261 nan 8.230 nan 0.000 0.432 44 A N -0.607 122.140 122.820 -0.121 0.000 1.877 44 A HA -0.282 4.037 4.320 -0.002 0.000 0.216 44 A C 2.271 179.862 177.584 0.012 0.000 1.186 44 A CA 1.750 53.786 52.037 -0.001 0.000 0.620 44 A CB -0.627 18.369 19.000 -0.008 0.000 0.822 44 A HN 0.481 nan 8.150 nan 0.000 0.443 45 Q N -0.394 119.405 119.800 -0.002 0.000 2.096 45 Q HA -0.227 4.112 4.340 -0.002 0.000 0.208 45 Q C 1.987 178.002 176.000 0.026 0.000 0.993 45 Q CA 2.155 57.975 55.803 0.028 0.000 0.862 45 Q CB -0.285 28.492 28.738 0.065 0.000 0.915 45 Q HN 0.726 nan 8.270 nan 0.000 0.416 46 I N 0.887 121.491 120.570 0.057 0.000 2.179 46 I HA -0.286 3.882 4.170 -0.002 0.000 0.242 46 I C 1.796 177.938 176.117 0.041 0.000 1.088 46 I CA 1.243 62.583 61.300 0.067 0.000 1.357 46 I CB -0.298 37.779 38.000 0.129 0.000 1.051 46 I HN 0.219 nan 8.210 nan 0.000 0.409 47 D N 1.140 121.603 120.400 0.106 0.000 2.116 47 D HA -0.205 4.433 4.640 -0.002 0.000 0.193 47 D C 2.235 178.543 176.300 0.014 0.000 0.998 47 D CA 1.756 55.815 54.000 0.100 0.000 0.836 47 D CB -0.320 40.564 40.800 0.140 0.000 0.951 47 D HN 0.382 nan 8.370 nan 0.000 0.449 48 A N 0.562 123.381 122.820 -0.003 0.000 1.898 48 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 48 A C 2.564 180.108 177.584 -0.068 0.000 1.181 48 A CA 1.184 53.205 52.037 -0.027 0.000 0.620 48 A CB -0.758 18.233 19.000 -0.016 0.000 0.819 48 A HN 0.144 nan 8.150 nan 0.000 0.442 49 V N 0.207 120.043 119.914 -0.130 0.000 2.287 49 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 49 V C 2.590 178.579 176.094 -0.174 0.000 1.053 49 V CA 2.060 64.221 62.300 -0.232 0.000 1.027 49 V CB -0.774 30.710 31.823 -0.565 0.000 0.646 49 V HN 0.573 nan 8.190 nan 0.000 0.447 50 L N -0.463 120.685 121.223 -0.126 0.000 2.046 50 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 50 L C 2.566 179.406 176.870 -0.051 0.000 1.077 50 L CA 1.773 56.571 54.840 -0.069 0.000 0.747 50 L CB -0.645 41.399 42.059 -0.024 0.000 0.896 50 L HN 0.378 nan 8.230 nan 0.000 0.432 51 E N 0.148 120.321 120.200 -0.044 0.000 2.077 51 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 51 E C 2.111 178.689 176.600 -0.036 0.000 0.989 51 E CA 1.060 57.438 56.400 -0.037 0.000 0.800 51 E CB -0.025 29.656 29.700 -0.032 0.000 0.746 51 E HN 0.335 nan 8.360 nan 0.000 0.452 52 K N 0.242 120.617 120.400 -0.042 0.000 2.360 52 K HA -0.099 4.220 4.320 -0.002 0.000 0.201 52 K C 0.953 177.536 176.600 -0.029 0.000 1.046 52 K CA 0.734 57.000 56.287 -0.035 0.000 0.945 52 K CB 0.263 32.739 32.500 -0.040 0.000 0.750 52 K HN 0.039 nan 8.250 nan 0.000 0.464 53 Q N -0.825 118.955 119.800 -0.032 0.000 2.165 53 Q HA 0.162 4.501 4.340 -0.002 0.000 0.245 53 Q C 0.819 176.808 176.000 -0.018 0.000 0.841 53 Q CA 0.326 56.117 55.803 -0.019 0.000 1.078 53 Q CB 1.369 30.098 28.738 -0.015 0.000 1.169 53 Q HN 0.426 nan 8.270 nan 0.000 0.475 54 G N 0.884 109.670 108.800 -0.023 0.000 2.435 54 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.245 54 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.245 54 G C 0.760 175.642 174.900 -0.030 0.000 1.073 54 G CA 0.802 45.887 45.100 -0.024 0.000 0.638 54 G HN 0.456 nan 8.290 nan 0.000 0.521 55 S N 0.105 115.787 115.700 -0.030 0.000 2.634 55 S HA 0.634 5.103 4.470 -0.002 0.000 0.254 55 S C 0.665 175.242 174.600 -0.039 0.000 1.299 55 S CA 1.323 59.503 58.200 -0.034 0.000 0.974 55 S CB 0.683 63.866 63.200 -0.030 0.000 1.001 55 S HN 2.169 nan 8.310 nan 0.000 0.584 56 S N -0.458 115.217 115.700 -0.043 0.000 2.636 56 S HA 0.346 4.815 4.470 -0.002 0.000 0.268 56 S C 0.248 174.816 174.600 -0.054 0.000 1.159 56 S CA -0.391 57.779 58.200 -0.051 0.000 0.815 56 S CB 0.974 64.127 63.200 -0.078 0.000 1.130 56 S HN 0.853 nan 8.310 nan 0.000 0.471 57 K N 0.300 120.656 120.400 -0.075 0.000 2.280 57 K HA 0.009 4.328 4.320 -0.002 0.000 0.202 57 K C 1.542 178.027 176.600 -0.192 0.000 1.047 57 K CA 1.758 57.984 56.287 -0.102 0.000 0.942 57 K CB -0.526 31.848 32.500 -0.210 0.000 0.739 57 K HN 0.344 nan 8.250 nan 0.000 0.457 58 S N 0.710 116.293 115.700 -0.194 0.000 2.442 58 S HA 0.029 4.498 4.470 -0.002 0.000 0.236 58 S C 1.241 175.798 174.600 -0.072 0.000 1.007 58 S CA 0.596 58.690 58.200 -0.176 0.000 0.965 58 S CB -0.013 63.039 63.200 -0.246 0.000 0.773 58 S HN 0.342 nan 8.310 nan 0.000 0.504 59 R N 0.602 121.070 120.500 -0.053 0.000 2.515 59 R HA 0.325 4.664 4.340 -0.002 0.000 0.294 59 R C -0.307 175.990 176.300 -0.006 0.000 1.021 59 R CA -0.075 56.010 56.100 -0.024 0.000 1.081 59 R CB -0.224 30.055 30.300 -0.035 0.000 1.263 59 R HN 0.394 nan 8.270 nan 0.000 0.557 60 I N 1.506 122.087 120.570 0.019 0.000 2.441 60 I HA 0.008 4.176 4.170 -0.002 0.000 0.287 60 I C 1.580 177.730 176.117 0.054 0.000 1.049 60 I CA -0.059 61.276 61.300 0.057 0.000 1.381 60 I CB 1.050 39.137 38.000 0.144 0.000 1.409 60 I HN -0.060 nan 8.210 nan 0.000 0.523 61 L N 3.831 125.071 121.223 0.027 0.000 2.200 61 L HA 0.214 4.553 4.340 -0.002 0.000 0.200 61 L C 0.265 177.166 176.870 0.051 0.000 1.072 61 L CA 0.736 55.588 54.840 0.020 0.000 0.787 61 L CB -0.045 41.998 42.059 -0.026 0.000 0.957 61 L HN 0.619 nan 8.230 nan 0.000 0.459 62 D N -0.849 119.587 120.400 0.060 0.000 2.837 62 D HA 0.608 5.247 4.640 -0.002 0.000 0.220 62 D C -1.430 174.930 176.300 0.101 0.000 1.236 62 D CA -0.224 53.819 54.000 0.073 0.000 0.838 62 D CB 2.143 42.968 40.800 0.042 0.000 1.647 62 D HN 0.092 nan 8.370 nan 0.000 0.486 63 A N 2.063 124.947 122.820 0.107 0.000 2.381 63 A HA 0.665 4.984 4.320 -0.002 0.000 0.299 63 A C -0.893 176.671 177.584 -0.033 0.000 1.049 63 A CA -0.671 51.432 52.037 0.109 0.000 0.715 63 A CB 1.714 20.892 19.000 0.298 0.000 1.222 63 A HN 0.397 nan 8.150 nan 0.000 0.428 64 T N 3.214 117.716 114.554 -0.087 0.000 2.788 64 T HA 0.476 4.825 4.350 -0.002 0.000 0.296 64 T C -0.229 174.244 174.700 -0.378 0.000 1.009 64 T CA 0.112 62.036 62.100 -0.294 0.000 0.949 64 T CB 0.135 68.794 68.868 -0.349 0.000 0.946 64 T HN 0.446 nan 8.240 nan 0.000 0.453 65 I N 4.051 124.386 120.570 -0.392 0.000 2.297 65 I HA 0.328 4.496 4.170 -0.002 0.000 0.291 65 I C -0.567 175.345 176.117 -0.342 0.000 1.033 65 I CA -0.604 60.529 61.300 -0.279 0.000 1.253 65 I CB 0.373 38.254 38.000 -0.199 0.000 1.396 65 I HN 0.489 nan 8.210 nan 0.000 0.476 66 F N 6.961 126.904 119.950 -0.012 0.000 2.411 66 F HA 0.456 4.982 4.527 -0.002 0.000 0.355 66 F C 0.118 175.912 175.800 -0.010 0.000 1.117 66 F CA -0.391 57.608 58.000 -0.002 0.000 1.139 66 F CB 0.691 39.684 39.000 -0.010 0.000 1.120 66 F HN 0.188 nan 8.300 nan 0.000 0.493 67 L N 2.712 124.033 121.223 0.164 0.000 2.329 67 L HA 0.321 4.659 4.340 -0.002 0.000 0.279 67 L C 1.165 178.040 176.870 0.008 0.000 1.014 67 L CA -0.510 54.356 54.840 0.043 0.000 0.814 67 L CB 2.091 44.114 42.059 -0.059 0.000 1.257 67 L HN 0.739 nan 8.230 nan 0.000 0.424 68 S N -0.199 115.491 115.700 -0.017 0.000 2.428 68 S HA -0.019 4.450 4.470 -0.002 0.000 0.230 68 S C 0.377 174.930 174.600 -0.079 0.000 1.014 68 S CA 0.414 58.595 58.200 -0.031 0.000 0.957 68 S CB 0.075 63.264 63.200 -0.019 0.000 0.784 68 S HN 0.713 nan 8.310 nan 0.000 0.499 69 D N -0.214 120.100 120.400 -0.144 0.000 2.964 69 D HA 0.356 4.995 4.640 -0.002 0.000 0.234 69 D C -0.103 175.967 176.300 -0.384 0.000 1.223 69 D CA -0.460 53.426 54.000 -0.189 0.000 0.889 69 D CB 2.028 42.753 40.800 -0.126 0.000 1.609 69 D HN -0.081 nan 8.370 nan 0.000 0.523 70 K N 1.467 121.612 120.400 -0.425 0.000 2.211 70 K HA -0.084 4.234 4.320 -0.002 0.000 0.204 70 K C 1.731 178.038 176.600 -0.488 0.000 1.047 70 K CA 1.359 57.223 56.287 -0.706 0.000 0.935 70 K CB 0.126 32.481 32.500 -0.242 0.000 0.728 70 K HN 0.429 nan 8.250 nan 0.000 0.452 71 A N 1.028 123.703 122.820 -0.242 0.000 2.067 71 A HA -0.141 4.177 4.320 -0.002 0.000 0.219 71 A C 1.019 178.546 177.584 -0.095 0.000 1.158 71 A CA 1.553 53.523 52.037 -0.111 0.000 0.661 71 A CB -0.093 18.867 19.000 -0.066 0.000 0.801 71 A HN 0.190 nan 8.150 nan 0.000 0.452 72 D N -1.227 119.071 120.400 -0.171 0.000 2.328 72 D HA 0.095 4.734 4.640 -0.002 0.000 0.221 72 D C 0.867 177.162 176.300 -0.007 0.000 1.072 72 D CA 0.033 53.986 54.000 -0.079 0.000 0.850 72 D CB -0.198 40.554 40.800 -0.079 0.000 0.922 72 D HN 0.366 nan 8.370 nan 0.000 0.516 73 F N 2.151 122.111 119.950 0.016 0.000 2.095 73 F HA -0.162 4.363 4.527 -0.002 0.000 0.298 73 F C 2.541 178.354 175.800 0.023 0.000 1.104 73 F CA 0.730 58.733 58.000 0.005 0.000 1.232 73 F CB -1.004 37.992 39.000 -0.008 0.000 0.987 73 F HN -0.011 nan 8.300 nan 0.000 0.475 74 A N -0.085 122.871 122.820 0.226 0.000 1.908 74 A HA -0.084 4.234 4.320 -0.002 0.000 0.218 74 A C 2.453 180.127 177.584 0.150 0.000 1.181 74 A CA 2.035 54.161 52.037 0.149 0.000 0.627 74 A CB -1.347 17.713 19.000 0.101 0.000 0.818 74 A HN 0.314 nan 8.150 nan 0.000 0.445 75 A N -0.187 122.723 122.820 0.151 0.000 1.933 75 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 75 A C 2.213 179.963 177.584 0.278 0.000 1.175 75 A CA 2.396 54.557 52.037 0.206 0.000 0.628 75 A CB -0.548 18.565 19.000 0.188 0.000 0.814 75 A HN 0.884 nan 8.150 nan 0.000 0.444 76 M N -0.125 119.596 119.600 0.202 0.000 2.200 76 M HA 0.038 4.516 4.480 -0.002 0.000 0.265 76 M C 1.114 177.542 176.300 0.214 0.000 1.066 76 M CA 2.049 57.455 55.300 0.176 0.000 1.127 76 M CB -0.965 31.707 32.600 0.120 0.000 1.379 76 M HN 0.184 nan 8.290 nan 0.000 0.420 77 N N 1.301 120.115 118.700 0.190 0.000 2.205 77 N HA -0.159 4.579 4.740 -0.002 0.000 0.186 77 N C 1.678 177.355 175.510 0.279 0.000 1.015 77 N CA 1.417 54.586 53.050 0.198 0.000 0.862 77 N CB -0.453 38.105 38.487 0.118 0.000 0.986 77 N HN 0.605 nan 8.380 nan 0.000 0.429 78 K N 0.718 121.280 120.400 0.270 0.000 2.057 78 K HA 0.017 4.335 4.320 -0.002 0.000 0.206 78 K C 1.834 178.691 176.600 0.429 0.000 1.050 78 K CA 1.051 57.513 56.287 0.293 0.000 0.935 78 K CB 0.001 32.628 32.500 0.212 0.000 0.715 78 K HN 0.085 nan 8.250 nan 0.000 0.439 79 A N 1.664 124.764 122.820 0.468 0.000 1.855 79 A HA -0.194 4.124 4.320 -0.002 0.000 0.215 79 A C 1.987 179.723 177.584 0.253 0.000 1.191 79 A CA 1.218 53.415 52.037 0.266 0.000 0.613 79 A CB -1.207 17.728 19.000 -0.108 0.000 0.829 79 A HN 0.713 nan 8.150 nan 0.000 0.442 80 W N 1.429 122.787 121.300 0.095 0.000 2.321 80 W HA -0.211 4.448 4.660 -0.002 0.000 0.306 80 W C 0.815 177.504 176.519 0.284 0.000 1.217 80 W CA 2.319 59.759 57.345 0.158 0.000 1.257 80 W CB -0.405 29.114 29.460 0.099 0.000 1.145 80 W HN 0.411 nan 8.180 nan 0.000 0.509 81 D N 0.223 120.880 120.400 0.429 0.000 2.219 81 D HA -0.065 4.573 4.640 -0.002 0.000 0.205 81 D C 2.237 178.646 176.300 0.183 0.000 0.970 81 D CA 1.578 55.756 54.000 0.298 0.000 0.851 81 D CB -0.579 40.382 40.800 0.267 0.000 0.943 81 D HN 0.184 nan 8.370 nan 0.000 0.488 82 A N -0.700 122.246 122.820 0.210 0.000 2.119 82 A HA -0.025 4.293 4.320 -0.002 0.000 0.216 82 A C 1.918 179.596 177.584 0.155 0.000 1.152 82 A CA 0.512 52.652 52.037 0.171 0.000 0.708 82 A CB -0.605 18.526 19.000 0.218 0.000 0.805 82 A HN 0.431 nan 8.150 nan 0.000 0.460 83 W N -0.824 120.409 121.300 -0.112 0.000 2.699 83 W HA 0.334 4.993 4.660 -0.001 0.000 0.267 83 W C 0.446 176.802 176.519 -0.271 0.000 1.182 83 W CA 0.471 57.705 57.345 -0.185 0.000 1.453 83 W CB -0.096 29.235 29.460 -0.215 0.000 1.054 83 W HN -0.034 nan 8.180 nan 0.000 0.595 84 V N 3.610 123.322 119.914 -0.336 0.000 2.788 84 V HA 0.038 4.157 4.120 -0.002 0.000 0.307 84 V C 0.098 175.876 176.094 -0.527 0.000 1.069 84 V CA 0.032 61.885 62.300 -0.746 0.000 1.173 84 V CB 0.826 32.366 31.823 -0.471 0.000 0.925 84 V HN -0.083 nan 8.190 nan 0.000 0.492 85 V N 8.196 127.784 119.914 -0.542 0.000 2.389 85 V HA 0.417 4.536 4.120 -0.002 0.000 0.264 85 V C 0.868 176.899 176.094 -0.105 0.000 1.049 85 V CA -0.164 61.961 62.300 -0.293 0.000 0.932 85 V CB 0.500 32.147 31.823 -0.294 0.000 1.011 85 V HN 1.158 nan 8.190 nan 0.000 0.475 86 A N 4.501 127.285 122.820 -0.061 0.000 2.567 86 A HA 0.442 4.760 4.320 -0.002 0.000 0.240 86 A C 1.672 179.264 177.584 0.013 0.000 1.053 86 A CA 0.762 52.791 52.037 -0.013 0.000 0.755 86 A CB -0.517 18.478 19.000 -0.009 0.000 0.978 86 A HN 2.122 nan 8.150 nan 0.000 0.507 87 G N 1.510 110.282 108.800 -0.046 0.000 2.212 87 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.266 87 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.266 87 G C 0.451 175.112 174.900 -0.400 0.000 0.978 87 G CA 0.782 45.774 45.100 -0.180 0.000 0.632 87 G HN 1.128 nan 8.290 nan 0.000 0.537 88 H N -0.031 118.999 119.070 -0.067 0.000 2.575 88 H HA 0.567 5.122 4.556 -0.002 0.000 0.256 88 H C 1.224 176.508 175.328 -0.074 0.000 1.162 88 H CA 0.232 56.235 56.048 -0.075 0.000 0.969 88 H CB 0.472 30.170 29.762 -0.107 0.000 1.796 88 H HN 0.650 nan 8.280 nan 0.000 0.607 89 A N 3.046 125.882 122.820 0.027 0.000 2.407 89 A HA 0.346 4.665 4.320 -0.002 0.000 0.248 89 A C -1.635 176.023 177.584 0.122 0.000 1.082 89 A CA -0.909 51.172 52.037 0.073 0.000 0.785 89 A CB 0.257 19.342 19.000 0.140 0.000 1.020 89 A HN 0.115 nan 8.150 nan 0.000 0.489 90 P HA 0.297 nan 4.420 nan 0.000 0.276 90 P C -0.368 177.041 177.300 0.182 0.000 1.261 90 P CA -0.400 62.817 63.100 0.194 0.000 0.800 90 P CB 0.523 32.390 31.700 0.278 0.000 1.066 91 V N 1.827 121.806 119.914 0.110 0.000 2.740 91 V HA 0.123 4.242 4.120 -0.002 0.000 0.303 91 V C 1.101 177.230 176.094 0.060 0.000 1.054 91 V CA 0.333 62.674 62.300 0.067 0.000 1.106 91 V CB -0.154 31.690 31.823 0.034 0.000 0.957 91 V HN 0.540 nan 8.190 nan 0.000 0.486 92 R N 3.224 123.718 120.500 -0.011 0.000 2.502 92 R HA 0.491 4.830 4.340 -0.002 0.000 0.300 92 R C -1.651 174.540 176.300 -0.182 0.000 0.984 92 R CA -0.406 55.620 56.100 -0.122 0.000 0.882 92 R CB 1.456 31.625 30.300 -0.219 0.000 1.180 92 R HN 0.759 nan 8.270 nan 0.000 0.444 93 C N 3.168 122.344 119.300 -0.206 0.000 2.345 93 C HA 0.665 5.124 4.460 -0.002 0.000 0.323 93 C C -0.478 174.340 174.990 -0.286 0.000 1.276 93 C CA 0.033 58.924 59.018 -0.211 0.000 1.543 93 C CB 1.300 28.934 27.740 -0.177 0.000 2.211 93 C HN 0.808 nan 8.230 nan 0.000 0.493 94 T N 4.857 119.262 114.554 -0.248 0.000 2.847 94 T HA 0.559 4.908 4.350 -0.002 0.000 0.291 94 T C -0.528 174.121 174.700 -0.086 0.000 0.998 94 T CA -0.474 61.502 62.100 -0.206 0.000 0.967 94 T CB 1.038 69.780 68.868 -0.209 0.000 0.954 94 T HN 0.945 nan 8.240 nan 0.000 0.441 95 V N 1.159 121.053 119.914 -0.035 0.000 2.789 95 V HA 0.678 4.797 4.120 -0.002 0.000 0.311 95 V C -0.600 175.635 176.094 0.234 0.000 1.073 95 V CA -1.017 61.358 62.300 0.125 0.000 0.921 95 V CB 2.204 34.098 31.823 0.119 0.000 1.009 95 V HN 0.767 nan 8.190 nan 0.000 0.426 96 Q N 2.558 122.503 119.800 0.241 0.000 2.288 96 Q HA 0.736 5.075 4.340 -0.002 0.000 0.258 96 Q C -0.434 175.642 176.000 0.127 0.000 0.957 96 Q CA 0.398 56.278 55.803 0.128 0.000 0.919 96 Q CB 1.299 30.058 28.738 0.033 0.000 1.185 96 Q HN 1.419 nan 8.270 nan 0.000 0.408 97 A N 2.761 125.644 122.820 0.105 0.000 2.599 97 A HA 0.721 5.039 4.320 -0.002 0.000 0.290 97 A C -0.552 177.031 177.584 -0.001 0.000 1.101 97 A CA -0.196 51.874 52.037 0.055 0.000 0.674 97 A CB 1.009 20.048 19.000 0.065 0.000 1.277 97 A HN 0.716 nan 8.150 nan 0.000 0.419 98 G N 0.063 108.841 108.800 -0.036 0.000 2.380 98 G HA2 0.507 4.465 3.960 -0.002 0.000 0.262 98 G HA3 0.507 4.465 3.960 -0.002 0.000 0.262 98 G C -0.530 174.323 174.900 -0.079 0.000 1.243 98 G CA 0.016 45.085 45.100 -0.052 0.000 0.865 98 G HN 0.432 nan 8.290 nan 0.000 0.513 99 L N 2.173 123.358 121.223 -0.062 0.000 2.358 99 L HA 0.424 4.762 4.340 -0.002 0.000 0.268 99 L C 1.885 178.696 176.870 -0.100 0.000 1.032 99 L CA -0.743 54.061 54.840 -0.060 0.000 0.805 99 L CB 1.663 43.741 42.059 0.032 0.000 1.253 99 L HN 0.767 nan 8.230 nan 0.000 0.452 100 M N -0.728 118.805 119.600 -0.112 0.000 2.394 100 M HA 0.033 4.512 4.480 -0.002 0.000 0.264 100 M C 0.462 176.592 176.300 -0.283 0.000 1.073 100 M CA 1.167 56.368 55.300 -0.164 0.000 1.111 100 M CB -0.279 32.231 32.600 -0.150 0.000 1.401 100 M HN 0.474 nan 8.290 nan 0.000 0.448 101 N N 1.248 119.651 118.700 -0.494 0.000 2.314 101 N HA 0.290 5.029 4.740 -0.002 0.000 0.294 101 N C -2.327 172.926 175.510 -0.429 0.000 1.029 101 N CA -1.747 50.909 53.050 -0.656 0.000 0.845 101 N CB 2.372 40.026 38.487 -1.390 0.000 1.321 101 N HN -0.189 nan 8.380 nan 0.000 0.481 102 P HA 0.023 nan 4.420 nan 0.000 0.226 102 P C 0.449 177.675 177.300 -0.124 0.000 1.153 102 P CA 0.997 64.003 63.100 -0.157 0.000 0.777 102 P CB 0.583 32.214 31.700 -0.115 0.000 0.794 103 K N -1.633 118.670 120.400 -0.163 0.000 2.400 103 K HA 0.038 4.357 4.320 -0.002 0.000 0.194 103 K C 0.211 176.842 176.600 0.053 0.000 1.033 103 K CA 0.020 56.269 56.287 -0.064 0.000 1.021 103 K CB -0.090 32.379 32.500 -0.052 0.000 0.808 103 K HN 0.075 nan 8.250 nan 0.000 0.505 104 Y N 1.894 122.149 120.300 -0.076 0.000 2.569 104 Y HA -0.001 4.548 4.550 -0.002 0.000 0.332 104 Y C 1.150 177.011 175.900 -0.064 0.000 1.120 104 Y CA -0.550 57.501 58.100 -0.081 0.000 1.416 104 Y CB 0.476 38.867 38.460 -0.115 0.000 1.210 104 Y HN -0.153 nan 8.280 nan 0.000 0.528 105 K N 2.036 122.497 120.400 0.103 0.000 2.379 105 K HA 0.220 4.539 4.320 -0.002 0.000 0.194 105 K C -0.031 176.582 176.600 0.020 0.000 1.031 105 K CA 0.248 56.558 56.287 0.038 0.000 1.037 105 K CB 0.761 33.271 32.500 0.017 0.000 0.824 105 K HN 0.388 nan 8.250 nan 0.000 0.516 106 V N 0.402 120.320 119.914 0.005 0.000 3.147 106 V HA 0.364 4.483 4.120 -0.002 0.000 0.299 106 V C -2.097 173.951 176.094 -0.076 0.000 1.302 106 V CA -0.755 61.535 62.300 -0.017 0.000 1.015 106 V CB 2.745 34.547 31.823 -0.036 0.000 1.086 106 V HN 0.228 nan 8.190 nan 0.000 0.437 107 E N 3.927 124.116 120.200 -0.018 0.000 2.335 107 E HA 0.607 4.955 4.350 -0.002 0.000 0.280 107 E C -1.917 174.706 176.600 0.039 0.000 0.918 107 E CA -0.604 55.770 56.400 -0.045 0.000 0.765 107 E CB 2.137 31.826 29.700 -0.019 0.000 1.218 107 E HN 0.678 nan 8.360 nan 0.000 0.425 108 I N 2.825 123.393 120.570 -0.005 0.000 2.468 108 I HA 0.366 4.535 4.170 -0.002 0.000 0.284 108 I C -0.089 176.051 176.117 0.039 0.000 1.038 108 I CA -0.711 60.593 61.300 0.008 0.000 1.083 108 I CB 1.440 39.431 38.000 -0.014 0.000 1.223 108 I HN 0.457 nan 8.210 nan 0.000 0.443 109 K N 7.012 127.456 120.400 0.074 0.000 2.205 109 K HA 0.724 5.043 4.320 -0.002 0.000 0.279 109 K C -0.800 175.873 176.600 0.121 0.000 1.027 109 K CA -0.244 56.113 56.287 0.116 0.000 0.932 109 K CB 1.335 33.945 32.500 0.185 0.000 1.032 109 K HN 0.458 nan 8.250 nan 0.000 0.466 110 I N 1.977 122.643 120.570 0.160 0.000 2.545 110 I HA 0.477 4.645 4.170 -0.002 0.000 0.292 110 I C -0.736 175.437 176.117 0.094 0.000 1.040 110 I CA -1.623 59.771 61.300 0.157 0.000 1.068 110 I CB 1.862 39.995 38.000 0.221 0.000 1.251 110 I HN 0.372 nan 8.210 nan 0.000 0.424 111 V N 4.589 124.499 119.914 -0.006 0.000 2.531 111 V HA 0.902 5.021 4.120 -0.002 0.000 0.301 111 V C -0.067 175.936 176.094 -0.152 0.000 1.034 111 V CA -0.550 61.615 62.300 -0.224 0.000 0.865 111 V CB 1.622 33.288 31.823 -0.261 0.000 0.995 111 V HN 0.910 nan 8.190 nan 0.000 0.424 112 A N 3.344 126.042 122.820 -0.204 0.000 2.556 112 A HA 0.990 5.309 4.320 -0.002 0.000 0.294 112 A C -0.335 177.164 177.584 -0.141 0.000 1.091 112 A CA -0.321 51.651 52.037 -0.107 0.000 0.704 112 A CB 1.782 20.762 19.000 -0.034 0.000 1.300 112 A HN 1.449 nan 8.150 nan 0.000 0.406 113 A N 0.141 122.909 122.820 -0.088 0.000 2.327 113 A HA 0.650 4.968 4.320 -0.002 0.000 0.283 113 A C 0.120 177.668 177.584 -0.059 0.000 1.127 113 A CA -0.047 51.943 52.037 -0.079 0.000 0.810 113 A CB 0.561 19.530 19.000 -0.052 0.000 1.066 113 A HN 2.152 nan 8.150 nan 0.000 0.492 114 V N 0.000 119.883 119.914 -0.052 0.000 2.409 114 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 114 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 114 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 114 V HN 0.000 nan 8.190 nan 0.000 0.556