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 3l4m_1_C DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQACDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PCLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.728 174.700 0.047 0.000 1.109 7 T CA 0.000 62.128 62.100 0.046 0.000 1.349 7 T CB 0.000 68.888 68.868 0.034 0.000 0.612 8 D N 5.328 125.755 120.400 0.044 0.000 2.349 8 D HA 0.264 4.904 4.640 -0.000 0.000 0.266 8 D C -0.692 175.644 176.300 0.060 0.000 1.293 8 D CA -1.814 52.212 54.000 0.044 0.000 0.926 8 D CB 1.466 42.288 40.800 0.036 0.000 1.090 8 D HN 0.197 nan 8.370 nan 0.000 0.502 9 P HA -0.116 nan 4.420 nan 0.000 0.220 9 P C 0.919 178.260 177.300 0.069 0.000 1.148 9 P CA 0.764 63.905 63.100 0.069 0.000 0.803 9 P CB 0.385 32.115 31.700 0.049 0.000 0.782 10 R N -0.332 120.200 120.500 0.053 0.000 2.276 10 R HA 0.272 4.612 4.340 -0.000 0.000 0.196 10 R C 1.169 177.503 176.300 0.057 0.000 0.961 10 R CA 0.000 56.129 56.100 0.047 0.000 1.024 10 R CB -0.235 30.085 30.300 0.033 0.000 0.940 10 R HN 0.123 nan 8.270 nan 0.000 0.480 11 A N 2.137 124.997 122.820 0.065 0.000 2.483 11 A HA 0.005 4.325 4.320 -0.000 0.000 0.238 11 A C -0.010 177.637 177.584 0.105 0.000 1.070 11 A CA -0.191 51.888 52.037 0.070 0.000 0.770 11 A CB 0.151 19.188 19.000 0.062 0.000 1.008 11 A HN 0.190 nan 8.150 nan 0.000 0.497 12 K N 1.450 121.907 120.400 0.095 0.000 2.530 12 K HA -0.087 4.233 4.320 -0.000 0.000 0.280 12 K C -0.357 176.364 176.600 0.202 0.000 1.004 12 K CA 0.232 56.597 56.287 0.130 0.000 1.071 12 K CB 0.234 32.784 32.500 0.083 0.000 0.876 12 K HN 0.667 nan 8.250 nan 0.000 0.487 13 W N 4.843 126.163 121.300 0.033 0.000 2.218 13 W HA 0.265 4.925 4.660 -0.000 0.000 0.326 13 W C -1.081 175.475 176.519 0.060 0.000 1.276 13 W CA -0.425 56.950 57.345 0.051 0.000 1.210 13 W CB 0.763 30.259 29.460 0.061 0.000 1.143 13 W HN 0.176 nan 8.180 nan 0.000 0.563 14 V N 9.045 128.729 119.914 -0.382 0.000 2.326 14 V HA 0.293 4.413 4.120 -0.000 0.000 0.281 14 V C -1.675 173.994 176.094 -0.709 0.000 1.015 14 V CA -1.842 60.241 62.300 -0.362 0.000 0.823 14 V CB 1.006 32.710 31.823 -0.199 0.000 1.009 14 V HN 0.451 nan 8.190 nan 0.000 0.436 15 P HA 0.452 nan 4.420 nan 0.000 0.277 15 P C -1.270 175.879 177.300 -0.253 0.000 1.240 15 P CA -0.460 62.272 63.100 -0.613 0.000 0.798 15 P CB 1.297 32.910 31.700 -0.146 0.000 0.979 16 Q N -0.206 119.503 119.800 -0.152 0.000 2.484 16 Q HA 0.569 4.909 4.340 -0.000 0.000 0.285 16 Q C -1.067 174.997 176.000 0.106 0.000 1.097 16 Q CA -0.546 55.246 55.803 -0.018 0.000 0.802 16 Q CB 0.867 29.607 28.738 0.002 0.000 1.444 16 Q HN 0.184 nan 8.270 nan 0.000 0.429 17 D N -0.400 120.080 120.400 0.133 0.000 2.804 17 D HA 0.209 4.849 4.640 -0.000 0.000 0.308 17 D C -0.637 175.835 176.300 0.287 0.000 1.371 17 D CA -0.042 54.125 54.000 0.279 0.000 0.823 17 D CB -0.099 40.749 40.800 0.080 0.000 1.126 17 D HN 0.656 nan 8.370 nan 0.000 0.467 18 N N -0.872 117.976 118.700 0.247 0.000 2.159 18 N HA 0.162 4.902 4.740 -0.000 0.000 0.217 18 N C -0.781 174.795 175.510 0.110 0.000 1.223 18 N CA -0.391 52.749 53.050 0.149 0.000 0.896 18 N CB 0.772 39.308 38.487 0.082 0.000 1.064 18 N HN -0.051 nan 8.380 nan 0.000 0.518 19 D N 0.529 121.009 120.400 0.133 0.000 2.591 19 D HA 0.112 4.752 4.640 -0.000 0.000 0.222 19 D C 0.444 176.659 176.300 -0.142 0.000 1.360 19 D CA -0.607 53.393 54.000 0.000 0.000 0.967 19 D CB 1.073 41.898 40.800 0.042 0.000 1.456 19 D HN 0.157 nan 8.370 nan 0.000 0.588 20 I N 0.386 120.705 120.570 -0.418 0.000 3.111 20 I HA 0.054 4.224 4.170 -0.000 0.000 0.272 20 I C 1.011 177.068 176.117 -0.099 0.000 1.268 20 I CA 0.403 61.272 61.300 -0.720 0.000 1.467 20 I CB 0.089 37.637 38.000 -0.754 0.000 1.087 20 I HN 0.211 nan 8.210 nan 0.000 0.467 21 Q N 1.808 121.588 119.800 -0.032 0.000 2.403 21 Q HA 0.357 4.697 4.340 -0.000 0.000 0.203 21 Q C 0.632 176.692 176.000 0.100 0.000 0.932 21 Q CA 0.072 55.899 55.803 0.041 0.000 0.945 21 Q CB 0.433 29.176 28.738 0.007 0.000 1.045 21 Q HN 0.683 nan 8.270 nan 0.000 0.511 22 A N -0.498 122.416 122.820 0.156 0.000 2.312 22 A HA 0.218 4.538 4.320 -0.000 0.000 0.328 22 A C 0.678 178.453 177.584 0.320 0.000 1.158 22 A CA -0.682 51.465 52.037 0.184 0.000 0.821 22 A CB 0.946 20.033 19.000 0.144 0.000 1.170 22 A HN 0.354 nan 8.150 nan 0.000 0.490 23 C N 0.604 120.070 119.300 0.276 0.000 2.449 23 C HA -0.041 4.419 4.460 -0.000 0.000 0.283 23 C C 1.504 176.826 174.990 0.553 0.000 1.453 23 C CA 1.163 60.400 59.018 0.365 0.000 1.779 23 C CB -1.300 26.597 27.740 0.262 0.000 1.779 23 C HN 0.905 nan 8.230 nan 0.000 0.546 24 D N -1.399 119.224 120.400 0.372 0.000 2.342 24 D HA -0.029 4.610 4.640 -0.000 0.000 0.221 24 D C 0.347 176.723 176.300 0.127 0.000 1.101 24 D CA -0.430 53.668 54.000 0.164 0.000 0.837 24 D CB -0.730 39.940 40.800 -0.217 0.000 0.938 24 D HN 0.483 nan 8.370 nan 0.000 0.508 25 Y N 2.595 123.002 120.300 0.178 0.000 2.610 25 Y HA -0.005 4.544 4.550 -0.000 0.000 0.332 25 Y C 1.767 177.716 175.900 0.080 0.000 1.201 25 Y CA -0.891 57.215 58.100 0.010 0.000 1.465 25 Y CB 0.537 38.867 38.460 -0.217 0.000 1.283 25 Y HN 0.151 nan 8.280 nan 0.000 0.563 26 W N 6.056 126.934 121.300 -0.704 0.000 2.350 26 W HA -0.197 4.462 4.660 -0.000 0.000 0.289 26 W C 0.744 177.201 176.519 -0.103 0.000 1.215 26 W CA 1.612 58.793 57.345 -0.274 0.000 1.236 26 W CB -0.507 28.754 29.460 -0.332 0.000 1.130 26 W HN 0.610 nan 8.180 nan 0.000 0.541 27 R N -0.098 119.581 120.500 -1.368 0.000 2.276 27 R HA -0.055 4.285 4.340 -0.000 0.000 0.203 27 R C 1.138 177.411 176.300 -0.044 0.000 1.017 27 R CA 0.740 56.300 56.100 -0.901 0.000 1.010 27 R CB -0.509 29.198 30.300 -0.989 0.000 0.900 27 R HN 0.247 nan 8.270 nan 0.000 0.469 28 H N 0.004 119.169 119.070 0.159 0.000 2.555 28 H HA 0.029 4.585 4.556 -0.000 0.000 0.283 28 H C 1.967 177.309 175.328 0.022 0.000 1.037 28 H CA -0.544 55.645 56.048 0.235 0.000 1.169 28 H CB -0.589 29.336 29.762 0.272 0.000 1.375 28 H HN 0.335 nan 8.280 nan 0.000 0.582 29 c N -0.934 117.696 118.600 0.049 0.000 2.409 29 c HA -0.016 4.554 4.570 -0.000 0.000 0.284 29 c C 1.857 175.724 174.090 -0.373 0.000 1.354 29 c CA 0.859 56.882 56.329 -0.509 0.000 1.787 29 c CB -0.630 41.778 42.510 -0.170 0.000 1.900 29 c HN 0.417 nan 8.230 nan 0.000 0.520 30 S N -0.679 114.935 115.700 -0.143 0.000 2.835 30 S HA 0.440 4.910 4.470 -0.000 0.000 0.248 30 S C -0.098 174.144 174.600 -0.597 0.000 1.070 30 S CA -0.553 57.484 58.200 -0.272 0.000 1.090 30 S CB -0.550 62.608 63.200 -0.070 0.000 0.978 30 S HN 0.606 nan 8.310 nan 0.000 0.510 31 I N 1.883 122.116 120.570 -0.562 0.000 2.638 31 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 31 I C -0.647 175.272 176.117 -0.330 0.000 1.088 31 I CA 0.114 61.069 61.300 -0.574 0.000 1.397 31 I CB 0.772 38.579 38.000 -0.321 0.000 1.414 31 I HN 0.201 nan 8.210 nan 0.000 0.566 32 D N 4.911 125.147 120.400 -0.273 0.000 2.476 32 D HA 0.599 5.238 4.640 -0.000 0.000 0.251 32 D C -0.228 175.933 176.300 -0.233 0.000 1.291 32 D CA 0.499 54.369 54.000 -0.216 0.000 0.939 32 D CB 1.158 41.834 40.800 -0.206 0.000 1.221 32 D HN 0.821 nan 8.370 nan 0.000 0.567 33 G N 3.640 112.342 108.800 -0.164 0.000 2.013 33 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.076 33 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.076 33 G C -1.248 173.673 174.900 0.036 0.000 1.053 33 G CA -0.664 44.373 45.100 -0.105 0.000 1.230 33 G HN 0.537 nan 8.290 nan 0.000 0.431 34 N N -0.308 118.484 118.700 0.152 0.000 2.235 34 N HA 0.651 5.391 4.740 -0.000 0.000 0.293 34 N C -0.696 174.787 175.510 -0.045 0.000 1.083 34 N CA -0.584 52.479 53.050 0.021 0.000 0.801 34 N CB 2.346 40.826 38.487 -0.012 0.000 1.559 34 N HN 0.566 nan 8.380 nan 0.000 0.472 35 I N 1.325 121.833 120.570 -0.102 0.000 2.452 35 I HA 0.017 4.187 4.170 -0.000 0.000 0.287 35 I C 0.914 176.980 176.117 -0.085 0.000 1.079 35 I CA -0.317 60.904 61.300 -0.131 0.000 1.387 35 I CB 0.393 38.301 38.000 -0.153 0.000 1.404 35 I HN 0.718 nan 8.210 nan 0.000 0.522 36 c N 3.684 122.246 118.600 -0.063 0.000 2.419 36 c HA -0.158 4.412 4.570 -0.000 0.000 0.281 36 c C 2.288 176.358 174.090 -0.032 0.000 1.336 36 c CA 0.875 57.172 56.329 -0.053 0.000 1.770 36 c CB -1.076 41.416 42.510 -0.030 0.000 1.929 36 c HN 0.900 nan 8.230 nan 0.000 0.509 37 D N -0.365 120.020 120.400 -0.025 0.000 2.265 37 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 37 D C 1.690 177.977 176.300 -0.020 0.000 0.977 37 D CA 1.059 55.045 54.000 -0.022 0.000 0.871 37 D CB -0.130 40.654 40.800 -0.028 0.000 0.925 37 D HN 0.487 nan 8.370 nan 0.000 0.485 38 c N -0.248 118.337 118.600 -0.026 0.000 2.626 38 c HA 0.188 4.757 4.570 -0.000 0.000 0.266 38 c C 1.632 175.715 174.090 -0.012 0.000 1.317 38 c CA 0.555 56.872 56.329 -0.020 0.000 1.716 38 c CB -1.117 41.377 42.510 -0.026 0.000 1.819 38 c HN 0.404 nan 8.230 nan 0.000 0.578 39 S N -0.949 114.747 115.700 -0.007 0.000 2.843 39 S HA 0.494 4.964 4.470 -0.000 0.000 0.249 39 S C 0.923 175.563 174.600 0.066 0.000 1.047 39 S CA 0.563 58.791 58.200 0.047 0.000 1.042 39 S CB 0.087 63.338 63.200 0.086 0.000 0.936 39 S HN 0.829 nan 8.310 nan 0.000 0.531 40 G N -0.140 108.676 108.800 0.025 0.000 2.179 40 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.220 40 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.220 40 G C 0.548 175.445 174.900 -0.005 0.000 0.990 40 G CA -0.142 44.966 45.100 0.013 0.000 0.646 40 G HN 1.032 nan 8.290 nan 0.000 0.517 41 G N -0.181 108.615 108.800 -0.007 0.000 2.829 41 G HA2 0.861 4.821 3.960 -0.000 0.000 0.173 41 G HA3 0.861 4.821 3.960 -0.000 0.000 0.173 41 G C 0.490 175.379 174.900 -0.018 0.000 1.476 41 G CA 1.010 46.098 45.100 -0.019 0.000 1.072 41 G HN 1.771 nan 8.290 nan 0.000 0.577 42 S N -2.274 113.415 115.700 -0.019 0.000 2.819 42 S HA 0.376 4.846 4.470 -0.000 0.000 0.299 42 S C 0.876 175.467 174.600 -0.016 0.000 1.192 42 S CA -0.058 58.129 58.200 -0.022 0.000 0.847 42 S CB 0.975 64.161 63.200 -0.024 0.000 1.224 42 S HN 0.742 nan 8.310 nan 0.000 0.537 43 L N 1.425 122.634 121.223 -0.024 0.000 2.081 43 L HA 0.058 4.398 4.340 -0.000 0.000 0.212 43 L C 1.835 178.710 176.870 0.008 0.000 1.080 43 L CA 2.877 57.713 54.840 -0.007 0.000 0.754 43 L CB -0.858 41.173 42.059 -0.046 0.000 0.893 43 L HN 1.084 nan 8.230 nan 0.000 0.433 44 T N -3.776 110.773 114.554 -0.009 0.000 3.288 44 T HA 0.356 4.706 4.350 -0.000 0.000 0.293 44 T C 0.158 174.850 174.700 -0.014 0.000 1.008 44 T CA -0.641 61.452 62.100 -0.012 0.000 0.929 44 T CB -0.452 68.402 68.868 -0.023 0.000 1.152 44 T HN 0.184 nan 8.240 nan 0.000 0.517 45 N N 0.161 118.853 118.700 -0.014 0.000 2.229 45 N HA 0.435 5.174 4.740 -0.000 0.000 0.298 45 N C -0.943 174.551 175.510 -0.026 0.000 1.114 45 N CA -0.406 52.631 53.050 -0.021 0.000 0.776 45 N CB 2.002 40.475 38.487 -0.023 0.000 1.501 45 N HN 0.184 nan 8.380 nan 0.000 0.474 46 c N 1.662 120.240 118.600 -0.037 0.000 2.539 46 c HA 0.381 4.951 4.570 -0.000 0.000 0.392 46 c C -1.719 172.329 174.090 -0.071 0.000 1.269 46 c CA -0.679 55.617 56.329 -0.056 0.000 2.250 46 c CB 0.292 42.755 42.510 -0.078 0.000 2.584 46 c HN 0.536 nan 8.230 nan 0.000 0.589 47 P HA 0.207 nan 4.420 nan 0.000 0.272 47 P C -2.505 174.692 177.300 -0.172 0.000 1.230 47 P CA -0.845 62.194 63.100 -0.101 0.000 0.788 47 P CB -0.367 31.287 31.700 -0.077 0.000 0.949 48 P HA 0.043 nan 4.420 nan 0.000 0.266 48 P C 1.045 178.224 177.300 -0.201 0.000 1.195 48 P CA 1.048 64.076 63.100 -0.121 0.000 0.768 48 P CB 0.040 31.707 31.700 -0.055 0.000 0.838 49 G N 1.024 109.728 108.800 -0.161 0.000 2.253 49 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.251 49 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.251 49 G C 0.393 175.083 174.900 -0.350 0.000 0.998 49 G CA 0.537 45.548 45.100 -0.150 0.000 0.621 49 G HN 0.893 nan 8.290 nan 0.000 0.524 50 T N -1.502 112.745 114.554 -0.511 0.000 2.897 50 T HA 0.745 5.095 4.350 -0.000 0.000 0.278 50 T C -0.441 174.128 174.700 -0.219 0.000 0.981 50 T CA -0.536 61.275 62.100 -0.481 0.000 0.973 50 T CB 2.334 70.862 68.868 -0.566 0.000 1.092 50 T HN 0.162 nan 8.240 nan 0.000 0.543 51 K N 1.249 121.558 120.400 -0.151 0.000 2.345 51 K HA 0.503 4.823 4.320 -0.000 0.000 0.255 51 K C -1.091 175.472 176.600 -0.061 0.000 0.934 51 K CA -0.887 55.352 56.287 -0.080 0.000 0.801 51 K CB 1.997 34.471 32.500 -0.043 0.000 1.137 51 K HN 0.630 nan 8.250 nan 0.000 0.424 52 L N 2.359 123.558 121.223 -0.040 0.000 2.290 52 L HA 0.427 4.767 4.340 -0.000 0.000 0.284 52 L C -0.105 176.767 176.870 0.005 0.000 1.078 52 L CA -0.034 54.793 54.840 -0.021 0.000 0.815 52 L CB 0.823 42.870 42.059 -0.020 0.000 1.162 52 L HN 0.780 nan 8.230 nan 0.000 0.435 53 A N 3.094 125.928 122.820 0.023 0.000 2.366 53 A HA 0.451 4.771 4.320 -0.000 0.000 0.249 53 A C 1.132 178.753 177.584 0.061 0.000 1.084 53 A CA 0.295 52.365 52.037 0.055 0.000 0.794 53 A CB 0.131 19.182 19.000 0.085 0.000 1.034 53 A HN 0.952 nan 8.150 nan 0.000 0.491 54 T N -1.300 113.304 114.554 0.084 0.000 3.037 54 T HA 0.433 4.782 4.350 -0.000 0.000 0.252 54 T C 0.911 175.654 174.700 0.072 0.000 1.073 54 T CA 0.632 62.771 62.100 0.064 0.000 1.091 54 T CB -0.406 68.498 68.868 0.060 0.000 0.935 54 T HN 1.194 nan 8.240 nan 0.000 0.488 55 A N 1.814 124.724 122.820 0.150 0.000 2.386 55 A HA 0.666 4.986 4.320 -0.000 0.000 0.246 55 A C 0.607 178.181 177.584 -0.017 0.000 1.089 55 A CA -0.077 52.047 52.037 0.143 0.000 0.790 55 A CB 0.211 19.517 19.000 0.511 0.000 1.042 55 A HN 0.929 nan 8.150 nan 0.000 0.497 59 A N 2.878 125.860 122.820 0.270 0.000 2.572 59 A HA 0.888 5.208 4.320 -0.000 0.000 0.295 59 A C -0.710 176.992 177.584 0.196 0.000 1.072 59 A CA 0.063 52.262 52.037 0.270 0.000 0.691 59 A CB 2.081 21.262 19.000 0.302 0.000 1.291 59 A HN 1.613 nan 8.150 nan 0.000 0.404 60 S N 0.321 116.122 115.700 0.169 0.000 2.410 60 S HA 0.489 4.959 4.470 -0.000 0.000 0.304 60 S C -0.520 174.212 174.600 0.220 0.000 1.095 60 S CA -0.350 57.951 58.200 0.169 0.000 1.089 60 S CB -0.639 62.630 63.200 0.115 0.000 0.968 60 S HN 0.797 nan 8.310 nan 0.000 0.480 61 c N 5.885 124.671 118.600 0.310 0.000 2.322 61 c HA 0.424 4.994 4.570 -0.000 0.000 0.324 61 c C -0.342 174.082 174.090 0.556 0.000 1.284 61 c CA -0.952 55.639 56.329 0.438 0.000 1.606 61 c CB -0.430 42.337 42.510 0.430 0.000 2.251 61 c HN 0.905 nan 8.230 nan 0.000 0.502 62 Y N 3.813 124.324 120.300 0.352 0.000 2.359 62 Y HA 0.312 4.862 4.550 -0.000 0.000 0.334 62 Y C 0.320 176.277 175.900 0.096 0.000 1.058 62 Y CA 0.164 58.367 58.100 0.171 0.000 1.244 62 Y CB 0.283 38.809 38.460 0.111 0.000 1.187 62 Y HN 0.728 nan 8.280 nan 0.000 0.510 63 N N 8.767 126.980 118.700 -0.811 0.000 2.462 63 N HA 0.271 5.011 4.740 -0.000 0.000 0.242 63 N C -2.143 172.618 175.510 -1.249 0.000 1.010 63 N CA -2.636 49.601 53.050 -1.354 0.000 0.939 63 N CB 1.409 38.872 38.487 -1.707 0.000 1.127 63 N HN 0.414 nan 8.380 nan 0.000 0.509 64 P HA -0.056 nan 4.420 nan 0.000 0.223 64 P C 0.905 177.988 177.300 -0.362 0.000 1.151 64 P CA 0.951 63.777 63.100 -0.457 0.000 0.787 64 P CB 0.413 32.022 31.700 -0.152 0.000 0.788 65 T N 1.041 115.333 114.554 -0.436 0.000 2.701 65 T HA -0.116 4.234 4.350 -0.000 0.000 0.263 65 T C 1.142 175.697 174.700 -0.242 0.000 1.040 65 T CA 2.122 64.052 62.100 -0.284 0.000 1.147 65 T CB -0.642 68.065 68.868 -0.268 0.000 0.865 65 T HN 0.342 nan 8.240 nan 0.000 0.426 66 D N -0.698 119.518 120.400 -0.306 0.000 2.398 66 D HA 0.288 4.928 4.640 -0.000 0.000 0.210 66 D C 1.341 177.517 176.300 -0.206 0.000 1.094 66 D CA 0.583 54.465 54.000 -0.197 0.000 0.839 66 D CB -0.466 40.260 40.800 -0.123 0.000 0.963 66 D HN 0.419 nan 8.370 nan 0.000 0.506 67 G N 0.036 108.634 108.800 -0.335 0.000 2.168 67 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.263 67 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.263 67 G C 0.067 174.861 174.900 -0.176 0.000 0.977 67 G CA 0.301 45.272 45.100 -0.215 0.000 0.659 67 G HN 0.396 nan 8.290 nan 0.000 0.533 68 Q N 0.058 119.666 119.800 -0.320 0.000 2.205 68 Q HA 0.692 5.031 4.340 -0.000 0.000 0.249 68 Q C -0.276 175.491 176.000 -0.388 0.000 0.948 68 Q CA -0.403 55.199 55.803 -0.335 0.000 0.895 68 Q CB 1.677 30.113 28.738 -0.502 0.000 1.249 68 Q HN 0.160 nan 8.270 nan 0.000 0.458 69 S N 0.971 116.483 115.700 -0.313 0.000 2.437 69 S HA 0.569 5.039 4.470 -0.000 0.000 0.305 69 S C -1.122 173.302 174.600 -0.293 0.000 1.109 69 S CA -0.446 57.685 58.200 -0.114 0.000 1.099 69 S CB 0.242 63.475 63.200 0.056 0.000 1.004 69 S HN 0.307 nan 8.310 nan 0.000 0.475 70 Y N 1.751 122.146 120.300 0.159 0.000 2.446 70 Y HA 0.498 5.048 4.550 -0.000 0.000 0.338 70 Y C -0.233 175.756 175.900 0.148 0.000 1.055 70 Y CA -1.276 56.926 58.100 0.170 0.000 1.101 70 Y CB 0.678 39.310 38.460 0.286 0.000 1.221 70 Y HN 0.313 nan 8.280 nan 0.000 0.460 71 L N 4.390 125.755 121.223 0.238 0.000 2.313 71 L HA 0.236 4.575 4.340 -0.000 0.000 0.282 71 L C -0.578 176.326 176.870 0.057 0.000 1.092 71 L CA -0.517 54.403 54.840 0.133 0.000 0.831 71 L CB 0.076 42.188 42.059 0.089 0.000 1.159 71 L HN 0.402 nan 8.230 nan 0.000 0.442 72 I N 3.733 124.271 120.570 -0.052 0.000 2.330 72 I HA 0.397 4.566 4.170 -0.000 0.000 0.289 72 I C 0.426 176.302 176.117 -0.403 0.000 1.001 72 I CA -0.752 60.359 61.300 -0.315 0.000 1.193 72 I CB 1.143 38.807 38.000 -0.560 0.000 1.345 72 I HN 0.590 nan 8.210 nan 0.000 0.461 73 A N 7.476 130.104 122.820 -0.320 0.000 2.322 73 A HA 0.544 4.863 4.320 -0.000 0.000 0.327 73 A C -0.725 176.710 177.584 -0.249 0.000 1.394 73 A CA -0.468 51.433 52.037 -0.228 0.000 0.921 73 A CB -0.156 18.763 19.000 -0.136 0.000 1.153 73 A HN 0.505 nan 8.150 nan 0.000 0.523 74 Y N 1.309 121.581 120.300 -0.048 0.000 2.597 74 Y HA 0.279 4.829 4.550 0.000 0.000 0.336 74 Y C 1.168 177.052 175.900 -0.027 0.000 1.216 74 Y CA 1.018 59.107 58.100 -0.018 0.000 1.463 74 Y CB 0.548 39.015 38.460 0.011 0.000 1.303 74 Y HN 0.606 nan 8.280 nan 0.000 0.576 75 R N 1.575 122.168 120.500 0.154 0.000 2.673 75 R HA 0.314 4.654 4.340 -0.000 0.000 0.281 75 R C -1.556 174.828 176.300 0.141 0.000 0.991 75 R CA -1.117 55.050 56.100 0.112 0.000 0.896 75 R CB 1.699 32.028 30.300 0.047 0.000 1.201 75 R HN 0.559 nan 8.270 nan 0.000 0.457 76 D N 0.909 121.403 120.400 0.158 0.000 2.264 76 D HA 0.209 4.849 4.640 -0.000 0.000 0.249 76 D C -0.418 175.890 176.300 0.013 0.000 1.070 76 D CA -0.150 53.925 54.000 0.125 0.000 0.912 76 D CB 1.132 42.059 40.800 0.212 0.000 1.193 76 D HN 0.374 nan 8.370 nan 0.000 0.427 77 c N 2.143 120.697 118.600 -0.076 0.000 2.295 77 c HA 0.588 5.158 4.570 -0.000 0.000 0.331 77 c C 0.334 174.342 174.090 -0.136 0.000 1.280 77 c CA -0.719 55.551 56.329 -0.100 0.000 1.746 77 c CB -0.364 42.090 42.510 -0.093 0.000 2.328 77 c HN 0.547 nan 8.230 nan 0.000 0.521 78 c N 1.128 119.664 118.600 -0.106 0.000 2.913 78 c HA 0.913 5.483 4.570 -0.000 0.000 0.322 78 c C 1.127 175.187 174.090 -0.049 0.000 1.292 78 c CA 0.545 56.833 56.329 -0.068 0.000 1.649 78 c CB 1.027 43.514 42.510 -0.038 0.000 2.139 78 c HN 1.216 nan 8.230 nan 0.000 0.475 79 G N 0.061 108.871 108.800 0.017 0.000 2.141 79 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.231 79 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.231 79 G C -0.643 174.400 174.900 0.237 0.000 0.984 79 G CA 0.266 45.413 45.100 0.078 0.000 0.660 79 G HN 0.610 nan 8.290 nan 0.000 0.525 80 Y N -0.248 119.994 120.300 -0.097 0.000 2.581 80 Y HA 0.668 5.218 4.550 -0.000 0.000 0.345 80 Y C 0.328 176.236 175.900 0.013 0.000 1.036 80 Y CA -2.129 55.907 58.100 -0.108 0.000 1.042 80 Y CB 1.335 39.581 38.460 -0.357 0.000 1.289 80 Y HN 0.106 nan 8.280 nan 0.000 0.471 81 N N 0.338 119.118 118.700 0.133 0.000 2.374 81 N HA 0.002 4.742 4.740 -0.000 0.000 0.241 81 N C -0.532 175.133 175.510 0.259 0.000 1.262 81 N CA 0.146 53.277 53.050 0.136 0.000 0.880 81 N CB 0.744 39.263 38.487 0.054 0.000 1.105 81 N HN 0.535 nan 8.380 nan 0.000 0.438 82 V N 2.129 122.150 119.914 0.179 0.000 2.788 82 V HA -0.068 4.051 4.120 -0.000 0.000 0.307 82 V C 1.672 177.802 176.094 0.060 0.000 1.069 82 V CA 1.009 63.392 62.300 0.138 0.000 1.173 82 V CB 0.443 32.370 31.823 0.173 0.000 0.925 82 V HN 0.916 nan 8.190 nan 0.000 0.492 83 S N 4.199 119.786 115.700 -0.187 0.000 2.402 83 S HA 0.052 4.522 4.470 -0.000 0.000 0.229 83 S C 1.663 176.242 174.600 -0.036 0.000 1.021 83 S CA 1.106 59.193 58.200 -0.188 0.000 0.974 83 S CB -0.434 62.468 63.200 -0.497 0.000 0.800 83 S HN 2.532 nan 8.310 nan 0.000 0.484 84 G N 1.173 109.955 108.800 -0.030 0.000 2.179 84 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 84 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 84 G C 0.111 175.004 174.900 -0.011 0.000 0.977 84 G CA 0.249 45.347 45.100 -0.003 0.000 0.641 84 G HN 0.652 nan 8.290 nan 0.000 0.533 85 R N -1.038 119.442 120.500 -0.033 0.000 2.589 85 R HA 0.538 4.878 4.340 -0.000 0.000 0.293 85 R C 0.836 177.119 176.300 -0.028 0.000 0.963 85 R CA -0.206 55.880 56.100 -0.023 0.000 0.905 85 R CB 1.212 31.500 30.300 -0.021 0.000 1.144 85 R HN 0.655 nan 8.270 nan 0.000 0.459 86 c N 2.137 120.731 118.600 -0.011 0.000 3.514 86 c HA -0.076 4.494 4.570 -0.000 0.000 0.286 86 c C -1.797 172.284 174.090 -0.015 0.000 1.302 86 c CA -0.797 55.528 56.329 -0.007 0.000 2.239 86 c CB -2.405 40.098 42.510 -0.011 0.000 1.429 86 c HN 0.636 nan 8.230 nan 0.000 0.565 87 P HA 0.435 nan 4.420 nan 0.000 0.275 87 P C -0.091 177.206 177.300 -0.005 0.000 1.227 87 P CA 0.245 63.340 63.100 -0.008 0.000 0.781 87 P CB 1.277 32.975 31.700 -0.003 0.000 0.906 88 C N 4.707 123.992 119.300 -0.025 0.000 2.782 88 C HA 0.663 5.123 4.460 -0.000 0.000 0.328 88 C C -1.539 173.417 174.990 -0.056 0.000 1.145 88 C CA -0.522 58.486 59.018 -0.017 0.000 1.358 88 C CB 0.893 28.614 27.740 -0.031 0.000 1.841 88 C HN 0.580 nan 8.230 nan 0.000 0.477 89 L N 6.835 128.029 121.223 -0.049 0.000 2.457 89 L HA 0.650 4.990 4.340 -0.000 0.000 0.266 89 L C -1.216 175.584 176.870 -0.118 0.000 0.979 89 L CA 0.116 54.899 54.840 -0.095 0.000 0.857 89 L CB 0.996 43.007 42.059 -0.080 0.000 1.213 89 L HN 0.759 nan 8.230 nan 0.000 0.418 90 N N 2.172 120.753 118.700 -0.199 0.000 2.328 90 N HA 0.688 5.428 4.740 -0.000 0.000 0.299 90 N C -0.442 174.895 175.510 -0.289 0.000 1.179 90 N CA -0.099 52.757 53.050 -0.323 0.000 0.793 90 N CB 2.232 40.366 38.487 -0.587 0.000 1.366 90 N HN 0.564 nan 8.380 nan 0.000 0.493 91 T N -2.581 111.807 114.554 -0.276 0.000 3.748 91 T HA 0.204 4.554 4.350 -0.000 0.000 0.281 91 T C -0.460 174.146 174.700 -0.157 0.000 0.977 91 T CA -0.629 61.364 62.100 -0.178 0.000 1.056 91 T CB 0.020 68.818 68.868 -0.116 0.000 1.138 91 T HN 0.136 nan 8.240 nan 0.000 0.498 92 E N 1.563 121.638 120.200 -0.208 0.000 2.299 92 E HA 0.414 4.764 4.350 -0.000 0.000 0.272 92 E C 1.425 177.986 176.600 -0.066 0.000 1.043 92 E CA 0.697 57.022 56.400 -0.125 0.000 0.895 92 E CB 0.791 30.411 29.700 -0.133 0.000 1.011 92 E HN 0.763 nan 8.360 nan 0.000 0.432 93 G N 3.298 112.056 108.800 -0.070 0.000 2.180 93 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.263 93 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.263 93 G C 0.356 175.189 174.900 -0.112 0.000 0.989 93 G CA 0.577 45.609 45.100 -0.113 0.000 0.692 93 G HN 0.509 nan 8.290 nan 0.000 0.526 94 E N 0.244 120.408 120.200 -0.061 0.000 2.290 94 E HA 0.443 4.793 4.350 -0.000 0.000 0.277 94 E C 0.633 177.217 176.600 -0.027 0.000 1.035 94 E CA -0.139 56.252 56.400 -0.014 0.000 0.873 94 E CB 0.275 29.959 29.700 -0.026 0.000 1.029 94 E HN 0.443 nan 8.360 nan 0.000 0.419 95 L N 5.181 126.411 121.223 0.011 0.000 2.331 95 L HA 0.480 4.820 4.340 -0.000 0.000 0.268 95 L C -2.025 174.799 176.870 -0.077 0.000 1.015 95 L CA -2.291 52.521 54.840 -0.047 0.000 0.807 95 L CB 1.327 43.363 42.059 -0.039 0.000 1.293 95 L HN 0.397 nan 8.230 nan 0.000 0.451 96 P HA -0.006 nan 4.420 nan 0.000 0.274 96 P C 0.664 177.844 177.300 -0.200 0.000 1.260 96 P CA -0.352 62.647 63.100 -0.168 0.000 0.793 96 P CB 0.704 32.322 31.700 -0.137 0.000 1.048 97 V N 0.822 120.713 119.914 -0.038 0.000 2.594 97 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 97 V C 1.699 177.826 176.094 0.056 0.000 1.069 97 V CA 1.777 64.092 62.300 0.025 0.000 1.082 97 V CB -1.519 30.336 31.823 0.054 0.000 0.680 97 V HN 0.570 nan 8.190 nan 0.000 0.469 98 Y N -0.070 120.267 120.300 0.061 0.000 2.616 98 Y HA 0.238 4.788 4.550 -0.001 0.000 0.296 98 Y C 1.463 177.413 175.900 0.083 0.000 1.154 98 Y CA 0.060 58.195 58.100 0.059 0.000 1.325 98 Y CB -0.320 38.166 38.460 0.043 0.000 1.007 98 Y HN 0.057 nan 8.280 nan 0.000 0.542 99 R N 2.459 122.810 120.500 -0.248 0.000 3.301 99 R HA 0.221 4.560 4.340 -0.000 0.000 0.286 99 R C -2.181 174.142 176.300 0.038 0.000 1.386 99 R CA -1.766 54.298 56.100 -0.060 0.000 1.607 99 R CB 0.085 30.341 30.300 -0.073 0.000 1.305 99 R HN 0.276 nan 8.270 nan 0.000 0.637 100 P HA -0.083 nan 4.420 nan 0.000 0.221 100 P C 0.452 177.874 177.300 0.204 0.000 1.150 100 P CA 0.858 64.088 63.100 0.217 0.000 0.800 100 P CB 0.553 32.429 31.700 0.294 0.000 0.787 101 E N -0.873 119.273 120.200 -0.090 0.000 2.267 101 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 101 E C 0.819 177.143 176.600 -0.460 0.000 0.998 101 E CA 1.080 57.240 56.400 -0.399 0.000 0.830 101 E CB -0.763 28.557 29.700 -0.632 0.000 0.751 101 E HN 0.368 nan 8.360 nan 0.000 0.491 102 F N -0.951 119.023 119.950 0.040 0.000 2.654 102 F HA 0.429 4.956 4.527 -0.001 0.000 0.303 102 F C 0.340 176.177 175.800 0.062 0.000 1.099 102 F CA -0.517 57.502 58.000 0.032 0.000 1.270 102 F CB 0.298 39.295 39.000 -0.004 0.000 1.024 102 F HN -0.180 nan 8.300 nan 0.000 0.548 103 A N 0.997 123.981 122.820 0.274 0.000 2.304 103 A HA 0.535 4.855 4.320 -0.000 0.000 0.323 103 A C 0.619 178.375 177.584 0.286 0.000 1.195 103 A CA -0.475 51.693 52.037 0.218 0.000 0.826 103 A CB 0.378 19.478 19.000 0.168 0.000 1.184 103 A HN 0.257 nan 8.150 nan 0.000 0.496 104 N N 0.600 119.382 118.700 0.136 0.000 2.187 104 N HA 0.009 4.749 4.740 -0.000 0.000 0.212 104 N C -0.394 175.106 175.510 -0.016 0.000 1.152 104 N CA 0.036 53.147 53.050 0.101 0.000 0.872 104 N CB 0.495 38.971 38.487 -0.020 0.000 1.025 104 N HN 0.507 nan 8.380 nan 0.000 0.514 105 D N 0.446 120.817 120.400 -0.048 0.000 2.347 105 D HA 0.129 4.769 4.640 -0.000 0.000 0.213 105 D C 0.369 176.558 176.300 -0.185 0.000 0.985 105 D CA 0.150 54.079 54.000 -0.117 0.000 0.879 105 D CB 0.926 41.671 40.800 -0.091 0.000 0.919 105 D HN 0.379 nan 8.370 nan 0.000 0.526 106 I N 1.934 122.354 120.570 -0.250 0.000 2.529 106 I HA -0.030 4.139 4.170 -0.000 0.000 0.284 106 I C 0.408 176.188 176.117 -0.563 0.000 1.082 106 I CA -0.438 60.563 61.300 -0.498 0.000 1.406 106 I CB 1.183 38.623 38.000 -0.934 0.000 1.405 106 I HN -0.259 nan 8.210 nan 0.000 0.548 107 I N 6.253 126.558 120.570 -0.442 0.000 2.347 107 I HA -0.038 4.132 4.170 -0.000 0.000 0.294 107 I C -0.269 175.588 176.117 -0.435 0.000 1.090 107 I CA -0.160 60.952 61.300 -0.313 0.000 1.314 107 I CB -0.481 37.401 38.000 -0.197 0.000 1.423 107 I HN 0.612 nan 8.210 nan 0.000 0.503 108 W N 5.467 126.701 121.300 -0.109 0.000 1.809 108 W HA 0.216 4.876 4.660 0.000 0.000 0.399 108 W C 0.834 177.235 176.519 -0.196 0.000 0.636 108 W CA -0.518 56.759 57.345 -0.114 0.000 2.178 108 W CB 0.449 29.949 29.460 0.065 0.000 1.632 108 W HN 0.537 nan 8.180 nan 0.000 0.470 109 c N 0.620 119.034 118.600 -0.309 0.000 2.754 109 c HA 0.178 4.748 4.570 -0.000 0.000 0.276 109 c C 0.829 174.811 174.090 -0.181 0.000 1.264 109 c CA -0.666 55.548 56.329 -0.191 0.000 1.700 109 c CB -1.896 40.511 42.510 -0.172 0.000 1.885 109 c HN 0.177 nan 8.230 nan 0.000 0.607 110 F N 0.933 120.983 119.950 0.166 0.000 2.563 110 F HA 0.415 4.941 4.527 -0.001 0.000 0.363 110 F C 1.595 177.455 175.800 0.100 0.000 1.123 110 F CA 1.421 59.498 58.000 0.128 0.000 1.307 110 F CB -0.219 38.879 39.000 0.163 0.000 1.115 110 F HN 0.367 nan 8.300 nan 0.000 0.592 111 G N 0.726 109.671 108.800 0.240 0.000 2.179 111 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.260 111 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.260 111 G C 0.331 175.283 174.900 0.088 0.000 0.977 111 G CA -0.171 45.014 45.100 0.142 0.000 0.641 111 G HN 1.110 nan 8.290 nan 0.000 0.533 112 A N 0.214 123.078 122.820 0.072 0.000 2.483 112 A HA 0.549 4.869 4.320 -0.000 0.000 0.238 112 A C 0.629 178.230 177.584 0.029 0.000 1.070 112 A CA 0.890 52.948 52.037 0.034 0.000 0.770 112 A CB 0.247 19.253 19.000 0.010 0.000 1.008 112 A HN 0.963 nan 8.150 nan 0.000 0.497 113 E N 0.894 121.102 120.200 0.015 0.000 2.415 113 E HA 0.114 4.463 4.350 -0.000 0.000 0.262 113 E C -0.464 176.144 176.600 0.013 0.000 1.038 113 E CA 0.352 56.760 56.400 0.013 0.000 0.921 113 E CB 0.173 29.875 29.700 0.003 0.000 0.950 113 E HN 0.656 nan 8.360 nan 0.000 0.438 114 D N 2.627 123.036 120.400 0.016 0.000 3.012 114 D HA -0.204 4.436 4.640 -0.000 0.000 0.222 114 D C -0.666 175.647 176.300 0.022 0.000 1.167 114 D CA 1.295 55.305 54.000 0.017 0.000 0.854 114 D CB -1.183 39.624 40.800 0.013 0.000 1.107 114 D HN 0.751 nan 8.370 nan 0.000 0.421 115 D N -2.119 118.299 120.400 0.030 0.000 2.792 115 D HA -0.216 4.424 4.640 -0.000 0.000 0.231 115 D C 0.525 176.839 176.300 0.023 0.000 1.160 115 D CA 1.315 55.337 54.000 0.037 0.000 0.697 115 D CB -1.452 39.374 40.800 0.043 0.000 1.070 115 D HN 0.695 nan 8.370 nan 0.000 0.426 116 A N 0.023 122.852 122.820 0.014 0.000 2.546 116 A HA 0.210 4.529 4.320 -0.000 0.000 0.243 116 A C 1.326 178.903 177.584 -0.012 0.000 1.063 116 A CA 0.545 52.585 52.037 0.005 0.000 0.757 116 A CB 0.368 19.369 19.000 0.001 0.000 0.991 116 A HN 0.223 nan 8.150 nan 0.000 0.503 117 M N 1.617 121.209 119.600 -0.014 0.000 2.241 117 M HA 0.069 4.549 4.480 -0.000 0.000 0.374 117 M C 0.617 176.903 176.300 -0.023 0.000 0.922 117 M CA 0.407 55.678 55.300 -0.049 0.000 1.031 117 M CB -0.389 32.179 32.600 -0.053 0.000 1.864 117 M HN 0.832 nan 8.290 nan 0.000 0.636 118 T N -1.000 113.562 114.554 0.014 0.000 2.909 118 T HA 0.376 4.726 4.350 -0.000 0.000 0.289 118 T C -0.633 174.116 174.700 0.081 0.000 1.005 118 T CA -0.383 61.748 62.100 0.053 0.000 1.084 118 T CB 1.562 70.466 68.868 0.060 0.000 0.975 118 T HN 0.184 nan 8.240 nan 0.000 0.509 119 Y N 1.619 121.931 120.300 0.021 0.000 2.350 119 Y HA 0.357 4.907 4.550 -0.000 0.000 0.340 119 Y C 0.896 176.858 175.900 0.103 0.000 1.006 119 Y CA -0.571 57.547 58.100 0.031 0.000 1.166 119 Y CB 0.939 39.392 38.460 -0.012 0.000 1.168 119 Y HN 0.976 nan 8.280 nan 0.000 0.502 120 H N 4.312 122.925 119.070 -0.761 0.000 2.393 120 H HA 0.279 4.835 4.556 -0.000 0.000 0.301 120 H C -0.153 174.768 175.328 -0.678 0.000 1.019 120 H CA 0.949 56.713 56.048 -0.472 0.000 1.311 120 H CB 0.460 30.065 29.762 -0.263 0.000 1.475 120 H HN 0.729 nan 8.280 nan 0.000 0.572 121 c N -1.891 116.153 118.600 -0.927 0.000 3.216 121 c HA 0.689 5.259 4.570 -0.000 0.000 0.346 121 c C -0.990 172.940 174.090 -0.268 0.000 1.384 121 c CA -0.662 55.352 56.329 -0.524 0.000 1.208 121 c CB 1.308 43.614 42.510 -0.338 0.000 1.483 121 c HN 0.379 nan 8.230 nan 0.000 0.453 122 T N 1.764 116.315 114.554 -0.005 0.000 2.861 122 T HA 0.683 5.032 4.350 -0.000 0.000 0.287 122 T C -0.131 174.625 174.700 0.093 0.000 1.003 122 T CA -0.264 61.905 62.100 0.115 0.000 0.977 122 T CB 1.155 70.146 68.868 0.204 0.000 0.996 122 T HN 0.983 nan 8.240 nan 0.000 0.448 123 I N -0.627 120.010 120.570 0.112 0.000 2.793 123 I HA 0.766 4.935 4.170 -0.000 0.000 0.313 123 I C -0.018 176.188 176.117 0.149 0.000 0.998 123 I CA -0.680 60.679 61.300 0.098 0.000 1.140 123 I CB 1.726 39.750 38.000 0.040 0.000 1.327 123 I HN 0.408 nan 8.210 nan 0.000 0.491 124 S N 3.171 118.928 115.700 0.096 0.000 2.139 124 S HA 0.380 4.850 4.470 -0.000 0.000 0.183 124 S C -2.475 172.039 174.600 -0.143 0.000 1.473 124 S CA -0.903 57.292 58.200 -0.008 0.000 1.263 124 S CB -0.166 63.153 63.200 0.198 0.000 1.170 124 S HN 0.557 nan 8.310 nan 0.000 0.430 125 P HA 0.338 nan 4.420 nan 0.000 0.278 125 P C -0.350 176.854 177.300 -0.160 0.000 1.238 125 P CA -0.469 62.555 63.100 -0.126 0.000 0.794 125 P CB 0.792 32.443 31.700 -0.082 0.000 0.955 126 I N 2.651 123.154 120.570 -0.111 0.000 2.441 126 I HA 0.035 4.205 4.170 -0.000 0.000 0.287 126 I C 1.563 177.671 176.117 -0.015 0.000 1.049 126 I CA -0.180 61.089 61.300 -0.052 0.000 1.381 126 I CB 1.262 39.240 38.000 -0.037 0.000 1.409 126 I HN 0.212 nan 8.210 nan 0.000 0.523 127 V N 2.231 122.149 119.914 0.008 0.000 3.502 127 V HA 0.624 4.743 4.120 -0.000 0.000 0.288 127 V C 0.479 176.602 176.094 0.048 0.000 1.461 127 V CA 0.363 62.670 62.300 0.012 0.000 1.029 127 V CB 0.192 32.003 31.823 -0.020 0.000 0.843 127 V HN 0.840 nan 8.190 nan 0.000 0.438 128 G N -0.511 108.347 108.800 0.098 0.000 2.495 128 G HA2 0.426 4.386 3.960 -0.000 0.000 0.294 128 G HA3 0.426 4.386 3.960 -0.000 0.000 0.294 128 G C -1.716 173.284 174.900 0.166 0.000 1.397 128 G CA -0.873 44.293 45.100 0.110 0.000 0.790 128 G HN 0.016 nan 8.290 nan 0.000 0.486 129 K N -0.008 120.442 120.400 0.083 0.000 2.118 129 K HA 0.658 4.977 4.320 -0.000 0.000 0.264 129 K C 0.525 177.118 176.600 -0.012 0.000 1.000 129 K CA -0.163 56.107 56.287 -0.028 0.000 0.929 129 K CB 1.707 34.157 32.500 -0.083 0.000 1.021 129 K HN 0.733 nan 8.250 nan 0.000 0.463 130 A N 1.118 123.912 122.820 -0.044 0.000 2.332 130 A HA 0.494 4.814 4.320 -0.000 0.000 0.258 130 A C 0.165 177.749 177.584 -0.000 0.000 1.087 130 A CA 0.254 52.295 52.037 0.007 0.000 0.802 130 A CB 0.638 19.651 19.000 0.022 0.000 1.042 130 A HN 0.693 nan 8.150 nan 0.000 0.489 131 S N 0.000 115.713 115.700 0.022 0.000 2.498 131 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 131 S CA 0.000 58.210 58.200 0.017 0.000 1.107 131 S CB 0.000 63.202 63.200 0.003 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517