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 1cvs_1_A DATA FIRST_RESID 16 DATA SEQUENCE HFKDPKRLYC KNGGFFLRIH PDGRVDGVRE KSDPHIKLQL QAEERGVVSI DATA SEQUENCE KGVSANRYLA MKEDGRLLAS KSVTDECFFF ERLESNNYNT YRSRKYTSWY DATA SEQUENCE VALKRTGQYK LGSKTGPGQK AILFLPMSA 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 16 H HA 0.000 nan 4.556 nan 0.000 0.296 16 H C 0.000 175.321 175.328 -0.012 0.000 0.993 16 H CA 0.000 56.060 56.048 0.019 0.000 1.023 16 H CB 0.000 29.716 29.762 -0.077 0.000 1.292 17 F N 3.661 123.860 119.950 0.415 0.000 2.307 17 F HA 0.024 4.551 4.527 -0.000 0.000 0.301 17 F C 1.919 177.853 175.800 0.223 0.000 1.076 17 F CA 1.479 59.639 58.000 0.266 0.000 1.383 17 F CB -0.646 38.459 39.000 0.175 0.000 1.055 17 F HN 0.453 nan 8.300 nan 0.000 0.526 18 K N 0.432 120.456 120.400 -0.627 0.000 2.155 18 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 18 K C 0.484 176.867 176.600 -0.361 0.000 1.052 18 K CA 1.495 57.404 56.287 -0.631 0.000 0.948 18 K CB -1.317 30.613 32.500 -0.949 0.000 0.728 18 K HN 0.473 nan 8.250 nan 0.000 0.448 19 D N 0.053 120.251 120.400 -0.337 0.000 2.354 19 D HA 0.309 4.949 4.640 -0.000 0.000 0.247 19 D C -2.402 173.854 176.300 -0.074 0.000 1.138 19 D CA -1.800 52.086 54.000 -0.189 0.000 0.958 19 D CB 0.952 41.654 40.800 -0.164 0.000 1.144 19 D HN 0.111 nan 8.370 nan 0.000 0.458 20 P HA 0.198 nan 4.420 nan 0.000 0.274 20 P C -0.761 176.533 177.300 -0.010 0.000 1.231 20 P CA -0.172 62.908 63.100 -0.034 0.000 0.790 20 P CB 0.715 32.384 31.700 -0.052 0.000 0.951 21 K N 1.623 122.029 120.400 0.010 0.000 2.340 21 K HA 0.515 4.835 4.320 -0.000 0.000 0.244 21 K C -0.246 176.372 176.600 0.030 0.000 0.973 21 K CA -0.819 55.492 56.287 0.040 0.000 0.828 21 K CB 2.257 34.808 32.500 0.085 0.000 1.226 21 K HN 0.305 nan 8.250 nan 0.000 0.437 22 R N 1.904 122.445 120.500 0.069 0.000 2.387 22 R HA 0.387 4.727 4.340 -0.000 0.000 0.314 22 R C -0.751 175.722 176.300 0.289 0.000 0.958 22 R CA -0.654 55.503 56.100 0.096 0.000 0.846 22 R CB 0.867 31.137 30.300 -0.050 0.000 1.147 22 R HN 0.389 nan 8.270 nan 0.000 0.447 23 L N 4.915 126.325 121.223 0.313 0.000 2.259 23 L HA 0.257 4.597 4.340 -0.000 0.000 0.288 23 L C -0.632 176.582 176.870 0.573 0.000 1.051 23 L CA -0.676 54.387 54.840 0.371 0.000 0.824 23 L CB 0.328 42.438 42.059 0.084 0.000 1.206 23 L HN 0.538 nan 8.230 nan 0.000 0.429 24 Y N 4.018 124.535 120.300 0.361 0.000 2.383 24 Y HA 0.183 4.733 4.550 0.000 0.000 0.344 24 Y C 0.192 176.128 175.900 0.061 0.000 0.986 24 Y CA -0.455 57.630 58.100 -0.024 0.000 1.175 24 Y CB 1.013 39.370 38.460 -0.172 0.000 1.152 24 Y HN 0.619 nan 8.280 nan 0.000 0.511 25 C N 8.164 127.287 119.300 -0.296 0.000 2.514 25 C HA 0.182 4.642 4.460 -0.000 0.000 0.392 25 C C 1.834 176.508 174.990 -0.527 0.000 1.294 25 C CA -0.468 58.255 59.018 -0.492 0.000 1.957 25 C CB -0.508 26.951 27.740 -0.469 0.000 2.541 25 C HN 1.153 nan 8.230 nan 0.000 0.569 26 K N 3.553 123.711 120.400 -0.404 0.000 2.209 26 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 26 K C 0.700 177.126 176.600 -0.290 0.000 1.048 26 K CA 1.325 57.424 56.287 -0.314 0.000 0.940 26 K CB -0.141 31.994 32.500 -0.608 0.000 0.729 26 K HN 0.758 nan 8.250 nan 0.000 0.451 27 N N -0.129 118.383 118.700 -0.313 0.000 2.807 27 N HA 0.112 4.852 4.740 -0.000 0.000 0.259 27 N C -0.122 175.348 175.510 -0.067 0.000 1.149 27 N CA 0.774 53.711 53.050 -0.188 0.000 1.042 27 N CB 0.539 38.914 38.487 -0.186 0.000 1.367 27 N HN 0.379 nan 8.380 nan 0.000 0.516 28 G N 1.117 109.862 108.800 -0.092 0.000 2.218 28 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 28 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 28 G C 0.740 175.364 174.900 -0.459 0.000 0.994 28 G CA -0.094 44.972 45.100 -0.057 0.000 0.637 28 G HN 1.291 nan 8.290 nan 0.000 0.505 29 G N -0.789 107.639 108.800 -0.620 0.000 2.160 29 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.244 29 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.244 29 G C 0.173 174.387 174.900 -1.144 0.000 1.022 29 G CA 0.396 44.808 45.100 -1.147 0.000 0.741 29 G HN 1.226 nan 8.290 nan 0.000 0.508 30 F N -0.136 119.419 119.950 -0.657 0.000 2.410 30 F HA 0.654 5.181 4.527 0.000 0.000 0.348 30 F C 0.759 176.342 175.800 -0.362 0.000 1.106 30 F CA -0.852 56.920 58.000 -0.379 0.000 1.163 30 F CB 0.656 39.548 39.000 -0.180 0.000 1.129 30 F HN -0.005 nan 8.300 nan 0.000 0.516 31 F N 3.713 123.724 119.950 0.101 0.000 2.410 31 F HA 0.275 4.802 4.527 -0.000 0.000 0.348 31 F C 0.161 176.043 175.800 0.136 0.000 1.106 31 F CA -0.714 57.362 58.000 0.127 0.000 1.163 31 F CB 0.715 39.778 39.000 0.105 0.000 1.129 31 F HN 0.212 nan 8.300 nan 0.000 0.516 32 L N 5.087 126.503 121.223 0.321 0.000 2.499 32 L HA 0.181 4.521 4.340 -0.000 0.000 0.273 32 L C 0.053 176.982 176.870 0.097 0.000 1.195 32 L CA 0.475 55.413 54.840 0.163 0.000 0.882 32 L CB 0.077 42.142 42.059 0.010 0.000 1.133 32 L HN 0.665 nan 8.230 nan 0.000 0.483 33 R N 5.278 125.808 120.500 0.051 0.000 2.599 33 R HA 0.626 4.966 4.340 -0.000 0.000 0.295 33 R C -1.396 174.843 176.300 -0.101 0.000 0.963 33 R CA -0.658 55.421 56.100 -0.035 0.000 0.883 33 R CB 1.080 31.334 30.300 -0.076 0.000 1.171 33 R HN 0.743 nan 8.270 nan 0.000 0.450 34 I N 5.098 125.596 120.570 -0.120 0.000 2.437 34 I HA 0.256 4.426 4.170 -0.000 0.000 0.279 34 I C -0.104 175.920 176.117 -0.155 0.000 1.028 34 I CA -0.769 60.470 61.300 -0.102 0.000 1.142 34 I CB 1.056 39.010 38.000 -0.077 0.000 1.266 34 I HN 0.537 nan 8.210 nan 0.000 0.461 35 H N 6.767 125.787 119.070 -0.082 0.000 2.815 35 H HA 0.075 4.631 4.556 0.000 0.000 0.350 35 H C -1.621 173.582 175.328 -0.208 0.000 1.080 35 H CA -1.271 54.644 56.048 -0.223 0.000 1.433 35 H CB 0.787 30.462 29.762 -0.144 0.000 1.432 35 H HN 0.322 nan 8.280 nan 0.000 0.592 36 P HA -0.162 nan 4.420 nan 0.000 0.220 36 P C 0.995 178.271 177.300 -0.040 0.000 1.144 36 P CA 1.447 64.485 63.100 -0.102 0.000 0.800 36 P CB 0.178 31.804 31.700 -0.123 0.000 0.772 37 D N -1.971 118.414 120.400 -0.024 0.000 2.349 37 D HA 0.053 4.693 4.640 -0.000 0.000 0.224 37 D C 1.420 177.722 176.300 0.004 0.000 1.029 37 D CA 0.668 54.658 54.000 -0.016 0.000 0.879 37 D CB -0.821 39.956 40.800 -0.039 0.000 0.906 37 D HN 0.218 nan 8.370 nan 0.000 0.528 38 G N 0.300 109.114 108.800 0.022 0.000 2.195 38 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.246 38 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.246 38 G C 0.353 175.290 174.900 0.062 0.000 0.984 38 G CA -0.104 45.016 45.100 0.033 0.000 0.633 38 G HN 0.452 nan 8.290 nan 0.000 0.525 39 R N -0.258 120.295 120.500 0.090 0.000 2.539 39 R HA 0.543 4.883 4.340 -0.000 0.000 0.275 39 R C -0.255 176.200 176.300 0.257 0.000 1.077 39 R CA -0.118 56.063 56.100 0.135 0.000 1.097 39 R CB 1.400 31.705 30.300 0.008 0.000 1.018 39 R HN 0.092 nan 8.270 nan 0.000 0.483 40 V N 3.283 123.349 119.914 0.254 0.000 2.540 40 V HA 0.312 4.432 4.120 -0.000 0.000 0.302 40 V C -0.484 175.797 176.094 0.311 0.000 1.035 40 V CA -0.472 61.962 62.300 0.224 0.000 0.873 40 V CB 1.625 33.502 31.823 0.090 0.000 0.992 40 V HN 1.001 nan 8.190 nan 0.000 0.428 41 D N 3.011 123.539 120.400 0.213 0.000 3.145 41 D HA 0.577 5.217 4.640 -0.000 0.000 0.345 41 D C -0.239 176.125 176.300 0.107 0.000 1.391 41 D CA -0.175 53.922 54.000 0.161 0.000 0.930 41 D CB 1.425 42.324 40.800 0.164 0.000 1.451 41 D HN 0.724 nan 8.370 nan 0.000 0.555 42 G N -1.482 107.356 108.800 0.063 0.000 2.569 42 G HA2 0.724 4.684 3.960 -0.000 0.000 0.300 42 G HA3 0.724 4.684 3.960 -0.000 0.000 0.300 42 G C -0.895 174.174 174.900 0.281 0.000 1.269 42 G CA -0.614 44.572 45.100 0.143 0.000 0.959 42 G HN 1.245 nan 8.290 nan 0.000 0.478 43 V N -1.736 118.434 119.914 0.427 0.000 2.924 43 V HA 0.520 4.640 4.120 -0.000 0.000 0.300 43 V C 0.470 176.759 176.094 0.325 0.000 1.227 43 V CA -1.079 61.461 62.300 0.399 0.000 0.954 43 V CB 1.715 33.684 31.823 0.244 0.000 1.055 43 V HN 0.785 nan 8.190 nan 0.000 0.429 44 R N 0.157 120.723 120.500 0.109 0.000 2.200 44 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 44 R C 0.504 176.944 176.300 0.232 0.000 1.033 44 R CA 0.431 56.515 56.100 -0.027 0.000 1.000 44 R CB 0.272 30.393 30.300 -0.299 0.000 0.906 44 R HN 0.851 nan 8.270 nan 0.000 0.462 45 E N 2.309 122.623 120.200 0.189 0.000 2.161 45 E HA -0.064 4.286 4.350 -0.000 0.000 0.263 45 E C 0.560 177.224 176.600 0.106 0.000 1.185 45 E CA 0.336 56.820 56.400 0.139 0.000 0.938 45 E CB 0.652 30.396 29.700 0.074 0.000 1.023 45 E HN -0.056 nan 8.360 nan 0.000 0.433 46 K N 2.286 122.749 120.400 0.105 0.000 2.281 46 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 46 K C 1.266 177.744 176.600 -0.203 0.000 1.046 46 K CA 1.451 57.629 56.287 -0.181 0.000 0.938 46 K CB 0.019 32.500 32.500 -0.032 0.000 0.737 46 K HN 0.461 nan 8.250 nan 0.000 0.458 47 S N -0.426 115.216 115.700 -0.096 0.000 2.593 47 S HA -0.034 4.436 4.470 -0.000 0.000 0.217 47 S C 0.088 174.616 174.600 -0.121 0.000 0.966 47 S CA -0.296 57.843 58.200 -0.102 0.000 0.914 47 S CB -0.186 62.978 63.200 -0.060 0.000 0.776 47 S HN 0.281 nan 8.310 nan 0.000 0.523 48 D N 3.587 123.915 120.400 -0.120 0.000 2.533 48 D HA 0.084 4.724 4.640 -0.000 0.000 0.236 48 D C -0.752 175.405 176.300 -0.237 0.000 1.137 48 D CA -1.157 52.760 54.000 -0.138 0.000 0.867 48 D CB 1.003 41.759 40.800 -0.073 0.000 1.170 48 D HN 0.115 nan 8.370 nan 0.000 0.474 49 P HA -0.146 nan 4.420 nan 0.000 0.221 49 P C 0.048 177.037 177.300 -0.518 0.000 1.150 49 P CA 1.161 63.963 63.100 -0.497 0.000 0.800 49 P CB 0.216 31.547 31.700 -0.615 0.000 0.787 50 H N -0.256 118.760 119.070 -0.089 0.000 2.507 50 H HA 0.268 4.824 4.556 0.000 0.000 0.294 50 H C 1.548 176.801 175.328 -0.124 0.000 1.064 50 H CA 0.007 55.986 56.048 -0.115 0.000 1.138 50 H CB -0.248 29.420 29.762 -0.158 0.000 1.515 50 H HN 0.338 nan 8.280 nan 0.000 0.547 51 I N -2.356 118.166 120.570 -0.079 0.000 4.018 51 I HA 0.246 4.416 4.170 -0.000 0.000 0.337 51 I C 0.220 176.282 176.117 -0.092 0.000 1.327 51 I CA -0.327 60.929 61.300 -0.073 0.000 1.100 51 I CB 0.242 38.187 38.000 -0.092 0.000 1.025 51 I HN -0.226 nan 8.210 nan 0.000 0.396 52 K N 3.143 123.484 120.400 -0.099 0.000 2.316 52 K HA 0.515 4.835 4.320 -0.000 0.000 0.289 52 K C -0.759 175.798 176.600 -0.072 0.000 1.070 52 K CA -0.147 56.087 56.287 -0.088 0.000 0.928 52 K CB 1.112 33.557 32.500 -0.091 0.000 1.039 52 K HN 0.288 nan 8.250 nan 0.000 0.480 53 L N 2.474 123.659 121.223 -0.063 0.000 2.334 53 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 53 L C -0.221 176.620 176.870 -0.049 0.000 1.020 53 L CA -1.036 53.761 54.840 -0.072 0.000 0.812 53 L CB 1.486 43.492 42.059 -0.088 0.000 1.264 53 L HN 0.434 nan 8.230 nan 0.000 0.439 54 Q N 2.557 122.326 119.800 -0.052 0.000 2.413 54 Q HA 0.395 4.735 4.340 -0.000 0.000 0.258 54 Q C -1.429 174.589 176.000 0.031 0.000 1.037 54 Q CA -0.290 55.505 55.803 -0.013 0.000 0.764 54 Q CB 0.979 29.701 28.738 -0.026 0.000 1.217 54 Q HN 0.392 nan 8.270 nan 0.000 0.490 55 L N 3.357 124.624 121.223 0.073 0.000 2.313 55 L HA 0.427 4.767 4.340 -0.000 0.000 0.282 55 L C -0.125 176.851 176.870 0.177 0.000 1.092 55 L CA -0.237 54.682 54.840 0.133 0.000 0.831 55 L CB 0.845 43.005 42.059 0.169 0.000 1.159 55 L HN 0.673 nan 8.230 nan 0.000 0.442 56 Q N 2.771 122.694 119.800 0.205 0.000 2.353 56 Q HA 0.654 4.994 4.340 -0.000 0.000 0.268 56 Q C -0.879 175.266 176.000 0.241 0.000 1.045 56 Q CA -0.482 55.453 55.803 0.220 0.000 0.811 56 Q CB 2.113 30.982 28.738 0.217 0.000 1.305 56 Q HN 0.703 nan 8.270 nan 0.000 0.447 57 A N 2.984 125.932 122.820 0.212 0.000 2.328 57 A HA 0.438 4.758 4.320 -0.000 0.000 0.284 57 A C 0.273 177.954 177.584 0.162 0.000 1.160 57 A CA -0.294 51.855 52.037 0.187 0.000 0.818 57 A CB 0.691 19.772 19.000 0.136 0.000 1.087 57 A HN 0.874 nan 8.150 nan 0.000 0.504 58 E N 0.623 120.912 120.200 0.148 0.000 2.364 58 E HA 0.128 4.478 4.350 -0.000 0.000 0.196 58 E C 0.336 176.932 176.600 -0.007 0.000 0.990 58 E CA 1.246 57.677 56.400 0.053 0.000 0.886 58 E CB 0.242 29.888 29.700 -0.089 0.000 0.866 58 E HN 0.878 nan 8.360 nan 0.000 0.493 59 E N -2.236 117.978 120.200 0.024 0.000 2.427 59 E HA 0.282 4.632 4.350 -0.000 0.000 0.279 59 E C -1.023 175.600 176.600 0.038 0.000 1.120 59 E CA -0.927 55.479 56.400 0.009 0.000 0.869 59 E CB 0.305 29.990 29.700 -0.025 0.000 1.393 59 E HN -0.193 nan 8.360 nan 0.000 0.443 60 R N 0.136 120.648 120.500 0.019 0.000 2.485 60 R HA 0.212 4.552 4.340 -0.000 0.000 0.304 60 R C 0.883 177.211 176.300 0.048 0.000 0.934 60 R CA 1.882 57.994 56.100 0.021 0.000 1.102 60 R CB -0.207 30.089 30.300 -0.005 0.000 0.906 60 R HN 0.900 nan 8.270 nan 0.000 0.407 61 G N 1.654 110.495 108.800 0.068 0.000 2.166 61 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 61 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 61 G C -0.083 174.955 174.900 0.230 0.000 0.986 61 G CA 0.231 45.395 45.100 0.106 0.000 0.683 61 G HN 0.463 nan 8.290 nan 0.000 0.527 62 V N 0.438 120.487 119.914 0.224 0.000 2.577 62 V HA 0.745 4.865 4.120 -0.000 0.000 0.303 62 V C 0.336 176.599 176.094 0.283 0.000 1.042 62 V CA -0.277 62.195 62.300 0.286 0.000 0.872 62 V CB 1.888 33.840 31.823 0.216 0.000 0.998 62 V HN 1.145 nan 8.190 nan 0.000 0.423 63 V N 1.902 122.035 119.914 0.365 0.000 3.040 63 V HA 0.970 5.090 4.120 -0.000 0.000 0.312 63 V C -0.183 176.175 176.094 0.441 0.000 1.115 63 V CA -0.658 61.873 62.300 0.386 0.000 0.998 63 V CB 2.261 34.307 31.823 0.371 0.000 1.042 63 V HN 0.932 nan 8.190 nan 0.000 0.433 64 S N 2.538 118.451 115.700 0.356 0.000 2.472 64 S HA 0.792 5.262 4.470 -0.000 0.000 0.303 64 S C -0.659 174.083 174.600 0.237 0.000 1.099 64 S CA -0.670 57.668 58.200 0.230 0.000 1.077 64 S CB 1.201 64.481 63.200 0.132 0.000 1.031 64 S HN 0.791 nan 8.310 nan 0.000 0.487 65 I N 2.742 123.426 120.570 0.191 0.000 2.328 65 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 65 I C 0.147 176.242 176.117 -0.037 0.000 1.012 65 I CA -0.336 60.982 61.300 0.029 0.000 1.195 65 I CB 1.218 39.137 38.000 -0.135 0.000 1.350 65 I HN 0.612 nan 8.210 nan 0.000 0.464 66 K N 5.211 125.541 120.400 -0.117 0.000 2.235 66 K HA 0.489 4.809 4.320 -0.000 0.000 0.266 66 K C 0.077 176.525 176.600 -0.254 0.000 0.980 66 K CA -0.572 55.501 56.287 -0.358 0.000 0.849 66 K CB 1.599 33.784 32.500 -0.524 0.000 1.098 66 K HN 0.750 nan 8.250 nan 0.000 0.445 67 G N 2.893 111.541 108.800 -0.254 0.000 2.372 67 G HA2 0.119 4.079 3.960 -0.000 0.000 0.286 67 G HA3 0.119 4.079 3.960 -0.000 0.000 0.286 67 G C 0.990 175.802 174.900 -0.147 0.000 1.153 67 G CA -0.555 44.450 45.100 -0.158 0.000 0.985 67 G HN 0.499 nan 8.290 nan 0.000 0.429 68 V N 2.924 122.774 119.914 -0.106 0.000 2.287 68 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 68 V C 2.962 179.025 176.094 -0.051 0.000 1.053 68 V CA 2.467 64.716 62.300 -0.084 0.000 1.027 68 V CB -0.463 31.320 31.823 -0.067 0.000 0.646 68 V HN 0.701 nan 8.190 nan 0.000 0.447 69 S N -0.232 115.459 115.700 -0.014 0.000 2.345 69 S HA -0.112 4.358 4.470 -0.000 0.000 0.220 69 S C 2.056 176.673 174.600 0.028 0.000 1.031 69 S CA 1.446 59.673 58.200 0.045 0.000 0.996 69 S CB -0.362 62.943 63.200 0.175 0.000 0.882 69 S HN 0.604 nan 8.310 nan 0.000 0.445 70 A N 0.795 123.614 122.820 -0.001 0.000 2.168 70 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 70 A C 0.973 178.521 177.584 -0.059 0.000 1.152 70 A CA 1.174 53.185 52.037 -0.044 0.000 0.716 70 A CB -0.966 17.992 19.000 -0.070 0.000 0.794 70 A HN 0.842 nan 8.150 nan 0.000 0.465 71 N N -1.398 117.247 118.700 -0.090 0.000 2.725 71 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 71 N C -0.338 175.084 175.510 -0.145 0.000 1.031 71 N CA 0.891 53.869 53.050 -0.119 0.000 0.720 71 N CB -0.867 37.593 38.487 -0.045 0.000 0.930 71 N HN 0.682 nan 8.380 nan 0.000 0.543 72 R N 0.064 120.428 120.500 -0.225 0.000 2.808 72 R HA 0.421 4.761 4.340 -0.000 0.000 0.272 72 R C -1.256 174.832 176.300 -0.353 0.000 0.995 72 R CA -0.705 55.299 56.100 -0.161 0.000 0.917 72 R CB 1.000 31.274 30.300 -0.044 0.000 1.217 72 R HN 0.078 nan 8.270 nan 0.000 0.471 73 Y N 1.117 121.398 120.300 -0.031 0.000 2.331 73 Y HA 0.276 4.826 4.550 -0.000 0.000 0.338 73 Y C 0.128 176.013 175.900 -0.025 0.000 0.992 73 Y CA -0.936 57.139 58.100 -0.042 0.000 1.121 73 Y CB 1.132 39.542 38.460 -0.083 0.000 1.184 73 Y HN 0.363 nan 8.280 nan 0.000 0.469 74 L N 3.724 125.000 121.223 0.088 0.000 2.499 74 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 74 L C -0.213 176.792 176.870 0.224 0.000 1.195 74 L CA 0.376 55.263 54.840 0.079 0.000 0.882 74 L CB -0.321 41.711 42.059 -0.044 0.000 1.133 74 L HN 0.712 nan 8.230 nan 0.000 0.483 75 A N 5.917 128.839 122.820 0.170 0.000 2.449 75 A HA 0.725 5.045 4.320 -0.000 0.000 0.302 75 A C -0.934 176.767 177.584 0.196 0.000 1.048 75 A CA -0.733 51.414 52.037 0.183 0.000 0.708 75 A CB 1.337 20.381 19.000 0.072 0.000 1.274 75 A HN 0.789 nan 8.150 nan 0.000 0.410 76 M N 2.466 122.227 119.600 0.268 0.000 2.238 76 M HA 0.482 4.962 4.480 -0.000 0.000 0.350 76 M C -0.504 175.970 176.300 0.290 0.000 1.138 76 M CA -0.178 55.296 55.300 0.291 0.000 1.040 76 M CB 0.899 33.795 32.600 0.493 0.000 1.639 76 M HN 0.530 nan 8.290 nan 0.000 0.451 77 K N 3.021 123.484 120.400 0.106 0.000 2.106 77 K HA 0.227 4.547 4.320 -0.000 0.000 0.246 77 K C 0.790 177.227 176.600 -0.272 0.000 0.987 77 K CA -0.301 56.014 56.287 0.047 0.000 0.904 77 K CB 0.622 33.125 32.500 0.005 0.000 1.071 77 K HN 0.873 nan 8.250 nan 0.000 0.453 78 E N 0.759 120.832 120.200 -0.211 0.000 2.187 78 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 78 E C 0.392 176.906 176.600 -0.144 0.000 1.004 78 E CA 2.061 58.227 56.400 -0.391 0.000 0.813 78 E CB -0.098 29.622 29.700 0.033 0.000 0.736 78 E HN 0.599 nan 8.360 nan 0.000 0.468 79 D N -0.367 119.993 120.400 -0.066 0.000 2.349 79 D HA 0.077 4.717 4.640 -0.000 0.000 0.215 79 D C 1.329 177.444 176.300 -0.308 0.000 1.016 79 D CA 0.712 54.677 54.000 -0.058 0.000 0.870 79 D CB 0.418 41.187 40.800 -0.051 0.000 0.917 79 D HN 0.416 nan 8.370 nan 0.000 0.524 80 G N 0.874 109.494 108.800 -0.301 0.000 2.134 80 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.209 80 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.209 80 G C 0.097 174.842 174.900 -0.258 0.000 0.993 80 G CA -0.073 44.728 45.100 -0.498 0.000 0.669 80 G HN 0.726 nan 8.290 nan 0.000 0.519 81 R N -0.081 120.320 120.500 -0.164 0.000 2.486 81 R HA 0.816 5.156 4.340 -0.000 0.000 0.286 81 R C 0.072 176.147 176.300 -0.374 0.000 0.999 81 R CA -0.930 55.054 56.100 -0.192 0.000 0.993 81 R CB 1.243 31.555 30.300 0.021 0.000 1.084 81 R HN 0.182 nan 8.270 nan 0.000 0.487 82 L N 2.910 123.568 121.223 -0.943 0.000 2.360 82 L HA 0.634 4.974 4.340 -0.000 0.000 0.271 82 L C -0.469 176.193 176.870 -0.346 0.000 1.057 82 L CA -1.254 53.216 54.840 -0.616 0.000 0.803 82 L CB 1.251 42.870 42.059 -0.732 0.000 1.207 82 L HN 0.712 nan 8.230 nan 0.000 0.445 83 L N 0.146 121.292 121.223 -0.128 0.000 2.940 83 L HA 0.856 5.196 4.340 -0.000 0.000 0.270 83 L C -1.301 175.572 176.870 0.006 0.000 1.030 83 L CA -0.770 54.056 54.840 -0.023 0.000 0.928 83 L CB 1.705 43.767 42.059 0.005 0.000 1.506 83 L HN 0.512 nan 8.230 nan 0.000 0.405 84 A N 1.051 123.885 122.820 0.024 0.000 2.293 84 A HA 0.756 5.076 4.320 -0.000 0.000 0.312 84 A C 0.011 177.625 177.584 0.050 0.000 1.309 84 A CA -0.097 51.958 52.037 0.030 0.000 0.839 84 A CB 0.626 19.628 19.000 0.002 0.000 1.155 84 A HN 0.979 nan 8.150 nan 0.000 0.501 85 S N 1.386 117.134 115.700 0.080 0.000 2.579 85 S HA 0.156 4.626 4.470 -0.000 0.000 0.275 85 S C 1.336 176.017 174.600 0.135 0.000 1.345 85 S CA -0.030 58.223 58.200 0.087 0.000 1.031 85 S CB 0.871 64.112 63.200 0.068 0.000 0.892 85 S HN 0.698 nan 8.310 nan 0.000 0.529 86 K N 1.938 122.398 120.400 0.100 0.000 2.076 86 K HA 0.063 4.383 4.320 -0.000 0.000 0.204 86 K C 0.569 177.276 176.600 0.178 0.000 1.051 86 K CA 1.079 57.434 56.287 0.114 0.000 0.949 86 K CB -0.122 32.416 32.500 0.064 0.000 0.726 86 K HN 0.678 nan 8.250 nan 0.000 0.443 87 S N -1.085 114.671 115.700 0.092 0.000 2.600 87 S HA 0.495 4.965 4.470 -0.000 0.000 0.300 87 S C -0.464 174.040 174.600 -0.161 0.000 1.087 87 S CA -1.173 57.022 58.200 -0.009 0.000 0.965 87 S CB 1.883 65.070 63.200 -0.021 0.000 1.089 87 S HN -0.136 nan 8.310 nan 0.000 0.496 88 V N 2.748 122.414 119.914 -0.414 0.000 2.572 88 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 88 V C 1.107 177.071 176.094 -0.217 0.000 1.039 88 V CA 0.322 62.336 62.300 -0.478 0.000 1.055 88 V CB 0.075 31.540 31.823 -0.597 0.000 0.969 88 V HN 1.167 nan 8.190 nan 0.000 0.482 89 T N 0.146 114.584 114.554 -0.194 0.000 2.762 89 T HA 0.320 4.670 4.350 -0.000 0.000 0.272 89 T C 0.656 175.324 174.700 -0.053 0.000 0.982 89 T CA -0.061 61.989 62.100 -0.084 0.000 1.013 89 T CB 1.715 70.548 68.868 -0.057 0.000 1.309 89 T HN 0.670 nan 8.240 nan 0.000 0.572 90 D N -0.835 119.568 120.400 0.005 0.000 2.349 90 D HA 0.003 4.643 4.640 -0.000 0.000 0.224 90 D C 0.855 177.124 176.300 -0.052 0.000 1.029 90 D CA 0.296 54.341 54.000 0.075 0.000 0.879 90 D CB -0.028 40.775 40.800 0.005 0.000 0.906 90 D HN 0.769 nan 8.370 nan 0.000 0.528 91 E N -0.718 119.396 120.200 -0.143 0.000 2.481 91 E HA 0.115 4.465 4.350 -0.000 0.000 0.198 91 E C 0.610 176.998 176.600 -0.354 0.000 1.027 91 E CA -0.189 56.093 56.400 -0.196 0.000 0.900 91 E CB 0.407 30.101 29.700 -0.011 0.000 0.993 91 E HN 0.242 nan 8.360 nan 0.000 0.482 92 C N 1.025 120.021 119.300 -0.506 0.000 2.614 92 C HA 0.269 4.729 4.460 -0.000 0.000 0.299 92 C C -0.078 174.315 174.990 -0.996 0.000 1.293 92 C CA -0.438 58.203 59.018 -0.629 0.000 1.713 92 C CB -1.546 25.833 27.740 -0.601 0.000 1.890 92 C HN 0.132 nan 8.230 nan 0.000 0.602 93 F N 0.128 119.716 119.950 -0.602 0.000 2.495 93 F HA 0.690 5.217 4.527 -0.000 0.000 0.327 93 F C -0.180 175.051 175.800 -0.947 0.000 1.103 93 F CA -1.066 56.627 58.000 -0.511 0.000 0.949 93 F CB 0.816 39.624 39.000 -0.319 0.000 1.142 93 F HN -0.049 nan 8.300 nan 0.000 0.457 94 F N 1.158 121.152 119.950 0.074 0.000 2.599 94 F HA 0.485 5.012 4.527 -0.000 0.000 0.311 94 F C -0.780 175.042 175.800 0.037 0.000 1.076 94 F CA -1.330 56.652 58.000 -0.031 0.000 0.937 94 F CB 1.507 40.606 39.000 0.166 0.000 1.282 94 F HN 0.213 nan 8.300 nan 0.000 0.460 95 F N 1.429 121.552 119.950 0.288 0.000 2.405 95 F HA 0.185 4.712 4.527 0.000 0.000 0.358 95 F C 0.585 176.427 175.800 0.069 0.000 1.151 95 F CA -0.499 57.589 58.000 0.146 0.000 1.161 95 F CB 0.460 39.515 39.000 0.091 0.000 1.245 95 F HN 0.453 nan 8.300 nan 0.000 0.545 96 E N 5.677 125.994 120.200 0.195 0.000 2.180 96 E HA 0.144 4.494 4.350 -0.000 0.000 0.283 96 E C -0.433 176.136 176.600 -0.052 0.000 1.061 96 E CA -0.456 55.862 56.400 -0.137 0.000 0.861 96 E CB 0.656 30.344 29.700 -0.021 0.000 1.056 96 E HN 0.563 nan 8.360 nan 0.000 0.407 97 R N 5.242 125.684 120.500 -0.097 0.000 2.513 97 R HA 0.220 4.560 4.340 -0.000 0.000 0.301 97 R C -1.366 174.935 176.300 0.003 0.000 0.968 97 R CA -0.912 55.188 56.100 -0.001 0.000 0.872 97 R CB 0.932 31.272 30.300 0.066 0.000 1.177 97 R HN 0.470 nan 8.270 nan 0.000 0.444 98 L N 5.076 126.311 121.223 0.020 0.000 2.334 98 L HA 0.252 4.592 4.340 -0.000 0.000 0.286 98 L C -0.156 176.744 176.870 0.050 0.000 1.108 98 L CA 0.146 55.011 54.840 0.041 0.000 0.875 98 L CB 0.363 42.442 42.059 0.032 0.000 1.246 98 L HN 0.581 nan 8.230 nan 0.000 0.439 99 E N 1.997 122.242 120.200 0.076 0.000 2.428 99 E HA -0.012 4.338 4.350 -0.000 0.000 0.257 99 E C 1.222 177.859 176.600 0.062 0.000 1.197 99 E CA 0.681 57.127 56.400 0.077 0.000 0.974 99 E CB 0.452 30.213 29.700 0.102 0.000 0.976 99 E HN 0.711 nan 8.360 nan 0.000 0.463 100 S N 0.575 116.308 115.700 0.056 0.000 2.474 100 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 100 S C 1.001 175.631 174.600 0.050 0.000 0.997 100 S CA 1.021 59.247 58.200 0.043 0.000 0.949 100 S CB -0.251 62.971 63.200 0.036 0.000 0.766 100 S HN 0.514 nan 8.310 nan 0.000 0.517 101 N N 1.270 120.021 118.700 0.086 0.000 2.398 101 N HA 0.061 4.801 4.740 -0.000 0.000 0.188 101 N C -0.085 175.467 175.510 0.070 0.000 1.122 101 N CA 0.335 53.456 53.050 0.117 0.000 0.866 101 N CB -0.809 37.801 38.487 0.205 0.000 0.970 101 N HN 0.280 nan 8.380 nan 0.000 0.462 102 N N -1.611 117.098 118.700 0.015 0.000 2.926 102 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 102 N C -1.594 173.773 175.510 -0.238 0.000 1.100 102 N CA 0.523 53.508 53.050 -0.109 0.000 0.777 102 N CB -1.808 36.571 38.487 -0.180 0.000 1.112 102 N HN 0.432 nan 8.380 nan 0.000 0.552 103 Y N 0.145 120.481 120.300 0.059 0.000 2.509 103 Y HA 0.546 5.096 4.550 0.000 0.000 0.341 103 Y C 0.766 176.731 175.900 0.109 0.000 1.038 103 Y CA -0.813 57.342 58.100 0.092 0.000 1.089 103 Y CB 1.180 39.680 38.460 0.068 0.000 1.241 103 Y HN -0.099 nan 8.280 nan 0.000 0.468 104 N N 0.162 119.072 118.700 0.350 0.000 2.492 104 N HA 0.561 5.301 4.740 -0.000 0.000 0.289 104 N C -0.922 174.766 175.510 0.297 0.000 1.133 104 N CA -0.531 52.660 53.050 0.236 0.000 0.961 104 N CB 1.414 40.056 38.487 0.258 0.000 1.186 104 N HN 0.607 nan 8.380 nan 0.000 0.493 105 T N -1.929 112.676 114.554 0.085 0.000 2.912 105 T HA 0.527 4.877 4.350 -0.000 0.000 0.299 105 T C -1.353 173.343 174.700 -0.007 0.000 1.052 105 T CA -0.653 61.587 62.100 0.233 0.000 0.996 105 T CB 0.505 69.509 68.868 0.227 0.000 1.070 105 T HN 0.299 nan 8.240 nan 0.000 0.465 106 Y N 1.004 121.508 120.300 0.341 0.000 2.464 106 Y HA 0.544 5.094 4.550 -0.000 0.000 0.326 106 Y C 0.646 176.763 175.900 0.361 0.000 0.969 106 Y CA -1.001 57.240 58.100 0.234 0.000 1.270 106 Y CB 1.410 39.788 38.460 -0.135 0.000 1.103 106 Y HN 0.582 nan 8.280 nan 0.000 0.491 107 R N 1.715 122.486 120.500 0.452 0.000 2.312 107 R HA 0.377 4.717 4.340 -0.000 0.000 0.311 107 R C 0.047 176.476 176.300 0.216 0.000 1.004 107 R CA -0.428 55.818 56.100 0.242 0.000 0.902 107 R CB 1.012 31.395 30.300 0.138 0.000 1.073 107 R HN 0.593 nan 8.270 nan 0.000 0.457 108 S N 2.618 118.453 115.700 0.224 0.000 2.546 108 S HA -0.031 4.439 4.470 -0.000 0.000 0.290 108 S C 1.270 175.596 174.600 -0.456 0.000 1.262 108 S CA 0.029 58.208 58.200 -0.035 0.000 1.083 108 S CB 0.469 63.778 63.200 0.181 0.000 0.859 108 S HN 0.746 nan 8.310 nan 0.000 0.495 109 R N 3.824 123.854 120.500 -0.784 0.000 2.148 109 R HA -0.013 4.327 4.340 -0.000 0.000 0.227 109 R C 2.095 178.095 176.300 -0.500 0.000 1.103 109 R CA 1.547 57.064 56.100 -0.973 0.000 0.983 109 R CB -0.066 29.763 30.300 -0.784 0.000 0.874 109 R HN 0.706 nan 8.270 nan 0.000 0.451 110 K N -0.873 119.212 120.400 -0.526 0.000 2.128 110 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 110 K C -0.129 176.014 176.600 -0.761 0.000 1.050 110 K CA 0.682 56.582 56.287 -0.645 0.000 0.966 110 K CB 0.336 32.323 32.500 -0.855 0.000 0.759 110 K HN 0.114 nan 8.250 nan 0.000 0.454 111 Y N 1.680 121.824 120.300 -0.260 0.000 2.696 111 Y HA 0.114 4.664 4.550 0.000 0.000 0.378 111 Y C 1.009 176.663 175.900 -0.410 0.000 1.012 111 Y CA -0.391 57.441 58.100 -0.446 0.000 1.396 111 Y CB -0.084 38.056 38.460 -0.533 0.000 1.415 111 Y HN 0.151 nan 8.280 nan 0.000 0.569 112 T N -3.159 111.272 114.554 -0.205 0.000 2.924 112 T HA -0.352 3.998 4.350 -0.000 0.000 0.256 112 T C 1.578 176.220 174.700 -0.096 0.000 1.033 112 T CA 2.143 64.193 62.100 -0.082 0.000 1.165 112 T CB -0.524 68.336 68.868 -0.012 0.000 0.814 112 T HN 0.505 nan 8.240 nan 0.000 0.509 113 S N -1.634 113.944 115.700 -0.204 0.000 2.572 113 S HA 0.337 4.807 4.470 -0.000 0.000 0.228 113 S C -0.355 174.316 174.600 0.117 0.000 0.963 113 S CA -1.110 57.035 58.200 -0.092 0.000 0.939 113 S CB -0.129 63.040 63.200 -0.051 0.000 0.804 113 S HN 0.566 nan 8.310 nan 0.000 0.480 114 W N 1.010 122.260 121.300 -0.084 0.000 2.736 114 W HA 0.613 5.273 4.660 -0.000 0.000 0.335 114 W C -0.949 175.507 176.519 -0.106 0.000 1.059 114 W CA -2.215 55.114 57.345 -0.025 0.000 1.226 114 W CB 0.394 29.901 29.460 0.078 0.000 1.416 114 W HN 0.036 nan 8.180 nan 0.000 0.505 115 Y N 0.075 120.613 120.300 0.397 0.000 2.487 115 Y HA 0.466 5.016 4.550 -0.000 0.000 0.337 115 Y C 0.457 176.506 175.900 0.248 0.000 1.076 115 Y CA -1.289 57.004 58.100 0.321 0.000 1.115 115 Y CB 1.035 39.665 38.460 0.285 0.000 1.235 115 Y HN -0.075 nan 8.280 nan 0.000 0.468 116 V N 2.806 122.934 119.914 0.358 0.000 2.521 116 V HA 0.536 4.656 4.120 -0.000 0.000 0.286 116 V C 0.101 176.419 176.094 0.373 0.000 1.034 116 V CA 0.153 62.534 62.300 0.136 0.000 1.045 116 V CB 0.006 31.680 31.823 -0.248 0.000 0.974 116 V HN 0.844 nan 8.190 nan 0.000 0.480 117 A N 5.989 129.009 122.820 0.334 0.000 2.606 117 A HA 0.869 5.189 4.320 -0.000 0.000 0.293 117 A C -1.398 176.329 177.584 0.239 0.000 1.082 117 A CA -0.634 51.620 52.037 0.362 0.000 0.685 117 A CB 1.466 20.591 19.000 0.208 0.000 1.284 117 A HN 0.661 nan 8.150 nan 0.000 0.408 118 L N 1.305 122.598 121.223 0.116 0.000 2.365 118 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 118 L C -0.001 176.812 176.870 -0.095 0.000 1.000 118 L CA -0.789 54.059 54.840 0.014 0.000 0.819 118 L CB 2.214 44.279 42.059 0.009 0.000 1.284 118 L HN 0.780 nan 8.230 nan 0.000 0.418 119 K N 1.177 121.491 120.400 -0.144 0.000 2.138 119 K HA 0.287 4.607 4.320 -0.000 0.000 0.251 119 K C 0.805 177.277 176.600 -0.213 0.000 1.015 119 K CA -0.527 55.666 56.287 -0.157 0.000 0.917 119 K CB 0.848 33.253 32.500 -0.158 0.000 1.021 119 K HN 0.451 nan 8.250 nan 0.000 0.485 120 R N 0.197 120.625 120.500 -0.120 0.000 2.241 120 R HA -0.116 4.224 4.340 -0.000 0.000 0.224 120 R C 1.747 178.013 176.300 -0.058 0.000 1.101 120 R CA 1.673 57.756 56.100 -0.029 0.000 0.995 120 R CB -0.469 29.826 30.300 -0.009 0.000 0.870 120 R HN 0.751 nan 8.270 nan 0.000 0.463 121 T N -3.476 110.951 114.554 -0.210 0.000 3.100 121 T HA 0.174 4.524 4.350 -0.000 0.000 0.253 121 T C 1.349 175.733 174.700 -0.528 0.000 1.118 121 T CA 0.517 62.478 62.100 -0.231 0.000 1.058 121 T CB 0.681 69.451 68.868 -0.165 0.000 0.953 121 T HN 0.373 nan 8.240 nan 0.000 0.515 122 G N 0.637 108.798 108.800 -1.064 0.000 2.131 122 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.223 122 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.223 122 G C -0.329 174.238 174.900 -0.556 0.000 0.990 122 G CA -0.133 44.132 45.100 -1.392 0.000 0.671 122 G HN 0.679 nan 8.290 nan 0.000 0.521 123 Q N -0.596 118.967 119.800 -0.396 0.000 2.345 123 Q HA 0.571 4.911 4.340 -0.000 0.000 0.268 123 Q C 0.241 176.132 176.000 -0.182 0.000 1.054 123 Q CA -1.332 54.310 55.803 -0.268 0.000 0.835 123 Q CB 1.529 30.087 28.738 -0.301 0.000 1.339 123 Q HN 0.591 nan 8.270 nan 0.000 0.447 124 Y N -0.237 120.015 120.300 -0.080 0.000 2.578 124 Y HA 0.180 4.730 4.550 -0.000 0.000 0.339 124 Y C -0.437 175.428 175.900 -0.058 0.000 1.231 124 Y CA -0.489 57.584 58.100 -0.046 0.000 1.461 124 Y CB 0.361 38.810 38.460 -0.017 0.000 1.323 124 Y HN 0.396 nan 8.280 nan 0.000 0.590 125 K N 4.520 125.077 120.400 0.263 0.000 2.159 125 K HA 0.438 4.758 4.320 -0.000 0.000 0.266 125 K C -0.904 175.809 176.600 0.190 0.000 0.975 125 K CA -0.703 55.667 56.287 0.139 0.000 0.865 125 K CB 0.713 33.246 32.500 0.056 0.000 1.087 125 K HN 0.922 nan 8.250 nan 0.000 0.446 126 L N 3.854 125.133 121.223 0.094 0.000 2.499 126 L HA -0.021 4.319 4.340 -0.000 0.000 0.273 126 L C 1.734 178.468 176.870 -0.226 0.000 1.195 126 L CA 0.225 55.040 54.840 -0.042 0.000 0.882 126 L CB 0.696 42.687 42.059 -0.114 0.000 1.133 126 L HN 1.071 nan 8.230 nan 0.000 0.483 127 G N 1.418 109.983 108.800 -0.390 0.000 2.476 127 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 127 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 127 G C 1.488 175.667 174.900 -1.203 0.000 1.164 127 G CA 0.974 45.728 45.100 -0.577 0.000 0.768 127 G HN 0.760 nan 8.290 nan 0.000 0.560 128 S N 0.351 115.086 115.700 -1.609 0.000 2.488 128 S HA -0.096 4.374 4.470 -0.000 0.000 0.246 128 S C 1.645 176.031 174.600 -0.357 0.000 0.992 128 S CA 1.526 59.117 58.200 -1.015 0.000 0.963 128 S CB -0.121 62.711 63.200 -0.613 0.000 0.754 128 S HN 0.570 nan 8.310 nan 0.000 0.519 129 K N 1.413 121.647 120.400 -0.277 0.000 2.387 129 K HA 0.112 4.432 4.320 -0.000 0.000 0.203 129 K C 0.193 176.788 176.600 -0.008 0.000 1.030 129 K CA 0.186 56.417 56.287 -0.094 0.000 1.099 129 K CB 0.762 33.213 32.500 -0.081 0.000 0.863 129 K HN 0.534 nan 8.250 nan 0.000 0.529 130 T N -1.084 113.492 114.554 0.037 0.000 2.875 130 T HA 0.636 4.986 4.350 -0.000 0.000 0.284 130 T C 0.401 175.265 174.700 0.273 0.000 0.995 130 T CA -0.734 61.468 62.100 0.170 0.000 1.060 130 T CB 2.087 71.129 68.868 0.290 0.000 0.967 130 T HN 0.127 nan 8.240 nan 0.000 0.476 131 G N 1.594 110.520 108.800 0.209 0.000 2.680 131 G HA2 0.642 4.602 3.960 -0.000 0.000 0.290 131 G HA3 0.642 4.602 3.960 -0.000 0.000 0.290 131 G C -2.095 172.865 174.900 0.099 0.000 1.355 131 G CA -1.743 43.487 45.100 0.216 0.000 0.903 131 G HN 0.456 nan 8.290 nan 0.000 0.474 132 P HA -0.056 nan 4.420 nan 0.000 0.216 132 P C 1.571 178.846 177.300 -0.042 0.000 1.153 132 P CA 1.575 64.678 63.100 0.005 0.000 0.848 132 P CB 0.142 31.905 31.700 0.105 0.000 0.787 133 G N -0.380 108.418 108.800 -0.004 0.000 3.061 133 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.208 133 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.208 133 G C 0.585 175.458 174.900 -0.044 0.000 1.175 133 G CA -0.112 44.977 45.100 -0.018 0.000 0.812 133 G HN 0.362 nan 8.290 nan 0.000 0.523 134 Q N -0.334 119.425 119.800 -0.069 0.000 2.241 134 Q HA 0.281 4.621 4.340 -0.000 0.000 0.254 134 Q C 0.868 176.787 176.000 -0.136 0.000 0.917 134 Q CA -0.474 55.279 55.803 -0.084 0.000 0.919 134 Q CB 1.965 30.667 28.738 -0.060 0.000 1.237 134 Q HN 0.192 nan 8.270 nan 0.000 0.434 135 K N 1.815 122.132 120.400 -0.138 0.000 2.365 135 K HA -0.070 4.250 4.320 -0.000 0.000 0.199 135 K C 1.464 177.917 176.600 -0.245 0.000 1.045 135 K CA 1.069 57.238 56.287 -0.196 0.000 0.962 135 K CB 0.096 32.499 32.500 -0.161 0.000 0.759 135 K HN 0.708 nan 8.250 nan 0.000 0.469 136 A N 1.403 124.109 122.820 -0.189 0.000 2.014 136 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 136 A C 1.917 179.354 177.584 -0.245 0.000 1.163 136 A CA 1.041 52.959 52.037 -0.199 0.000 0.652 136 A CB -0.580 18.362 19.000 -0.096 0.000 0.808 136 A HN 0.541 nan 8.150 nan 0.000 0.449 137 I N -2.804 117.658 120.570 -0.181 0.000 3.428 137 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 137 I C -0.169 175.899 176.117 -0.082 0.000 1.287 137 I CA 0.006 61.267 61.300 -0.065 0.000 1.396 137 I CB -0.212 37.625 38.000 -0.273 0.000 1.062 137 I HN -0.002 nan 8.210 nan 0.000 0.471 138 L N 1.935 122.956 121.223 -0.336 0.000 2.276 138 L HA 0.480 4.820 4.340 -0.000 0.000 0.286 138 L C -0.938 175.665 176.870 -0.445 0.000 1.061 138 L CA -0.270 54.423 54.840 -0.245 0.000 0.807 138 L CB 0.758 42.594 42.059 -0.371 0.000 1.177 138 L HN -0.012 nan 8.230 nan 0.000 0.429 139 F N 3.186 123.273 119.950 0.229 0.000 2.593 139 F HA 0.599 5.126 4.527 -0.000 0.000 0.320 139 F C -0.382 175.688 175.800 0.450 0.000 1.060 139 F CA -0.829 57.356 58.000 0.308 0.000 0.940 139 F CB 1.983 41.161 39.000 0.297 0.000 1.268 139 F HN 0.172 nan 8.300 nan 0.000 0.475 140 L N 4.148 125.740 121.223 0.615 0.000 2.343 140 L HA 0.656 4.996 4.340 -0.000 0.000 0.278 140 L C -2.774 174.316 176.870 0.366 0.000 0.996 140 L CA -1.960 53.139 54.840 0.433 0.000 0.831 140 L CB 1.688 43.956 42.059 0.349 0.000 1.232 140 L HN 0.229 nan 8.230 nan 0.000 0.413 141 P HA 0.359 nan 4.420 nan 0.000 0.275 141 P C -1.156 176.258 177.300 0.190 0.000 1.227 141 P CA 0.088 63.336 63.100 0.247 0.000 0.781 141 P CB 0.731 32.565 31.700 0.223 0.000 0.906 142 M N 1.608 121.322 119.600 0.190 0.000 2.124 142 M HA 0.207 4.687 4.480 -0.000 0.000 0.280 142 M C -0.135 176.223 176.300 0.096 0.000 0.954 142 M CA -0.562 54.824 55.300 0.143 0.000 0.958 142 M CB 1.821 34.539 32.600 0.197 0.000 1.611 142 M HN 0.273 nan 8.290 nan 0.000 0.449 143 S N 2.060 117.803 115.700 0.072 0.000 2.558 143 S HA 0.615 5.085 4.470 -0.000 0.000 0.291 143 S C -0.045 174.564 174.600 0.015 0.000 1.306 143 S CA -0.292 57.936 58.200 0.048 0.000 1.056 143 S CB 0.718 63.948 63.200 0.050 0.000 0.836 143 S HN 0.777 nan 8.310 nan 0.000 0.504 144 A N 0.000 122.816 122.820 -0.007 0.000 2.254 144 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 144 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 144 A CB 0.000 18.964 19.000 -0.061 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486