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 2pzv_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVENP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSV 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.496 175.510 -0.023 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 2 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 3 L N 4.266 125.463 121.223 -0.042 0.000 2.433 3 L HA 0.326 4.653 4.340 -0.022 0.000 0.275 3 L C -2.006 174.842 176.870 -0.036 0.000 1.128 3 L CA -0.778 54.046 54.840 -0.027 0.000 0.875 3 L CB -0.127 41.919 42.059 -0.021 0.000 1.171 3 L HN 0.309 nan 8.230 nan 0.000 0.463 4 P HA 0.082 nan 4.420 nan 0.000 0.266 4 P C -0.383 176.867 177.300 -0.082 0.000 1.195 4 P CA -0.262 62.760 63.100 -0.131 0.000 0.768 4 P CB 0.231 31.742 31.700 -0.314 0.000 0.838 5 T N -0.590 113.927 114.554 -0.061 0.000 2.701 5 T HA 0.260 4.597 4.350 -0.022 0.000 0.303 5 T C 1.617 176.277 174.700 -0.066 0.000 1.030 5 T CA 0.036 62.124 62.100 -0.019 0.000 1.010 5 T CB 0.117 68.984 68.868 -0.002 0.000 1.007 5 T HN 0.407 nan 8.240 nan 0.000 0.532 6 A N 0.234 123.017 122.820 -0.062 0.000 1.908 6 A HA -0.150 4.157 4.320 -0.022 0.000 0.218 6 A C 2.525 180.041 177.584 -0.114 0.000 1.181 6 A CA 1.866 53.810 52.037 -0.154 0.000 0.627 6 A CB -1.173 17.640 19.000 -0.313 0.000 0.818 6 A HN 0.925 nan 8.150 nan 0.000 0.445 7 Q N -0.758 118.999 119.800 -0.071 0.000 2.096 7 Q HA -0.230 4.097 4.340 -0.022 0.000 0.204 7 Q C 2.021 177.966 176.000 -0.091 0.000 0.982 7 Q CA 1.778 57.542 55.803 -0.064 0.000 0.850 7 Q CB -0.201 28.515 28.738 -0.036 0.000 0.901 7 Q HN 0.794 nan 8.270 nan 0.000 0.422 8 E N -0.207 119.927 120.200 -0.110 0.000 2.106 8 E HA -0.139 4.198 4.350 -0.022 0.000 0.192 8 E C 2.077 178.523 176.600 -0.256 0.000 0.984 8 E CA 1.019 57.326 56.400 -0.156 0.000 0.806 8 E CB 0.112 29.722 29.700 -0.150 0.000 0.750 8 E HN 0.101 nan 8.360 nan 0.000 0.458 9 V N 1.436 121.178 119.914 -0.286 0.000 2.343 9 V HA -0.301 3.806 4.120 -0.022 0.000 0.247 9 V C 2.271 178.240 176.094 -0.209 0.000 1.051 9 V CA 1.802 63.877 62.300 -0.374 0.000 1.036 9 V CB -0.497 31.184 31.823 -0.237 0.000 0.654 9 V HN 0.283 nan 8.190 nan 0.000 0.451 10 Q N -0.070 119.652 119.800 -0.130 0.000 2.061 10 Q HA -0.174 4.153 4.340 -0.022 0.000 0.204 10 Q C 2.397 178.355 176.000 -0.071 0.000 0.984 10 Q CA 1.811 57.569 55.803 -0.074 0.000 0.846 10 Q CB -0.576 28.128 28.738 -0.057 0.000 0.902 10 Q HN 0.727 nan 8.270 nan 0.000 0.421 11 G N 0.782 109.527 108.800 -0.092 0.000 2.418 11 G HA2 -0.211 3.736 3.960 -0.022 0.000 0.217 11 G HA3 -0.211 3.736 3.960 -0.022 0.000 0.217 11 G C 1.418 176.273 174.900 -0.075 0.000 1.158 11 G CA 0.471 45.526 45.100 -0.075 0.000 0.771 11 G HN 0.157 nan 8.290 nan 0.000 0.545 12 L N 0.037 121.176 121.223 -0.141 0.000 2.056 12 L HA -0.048 4.279 4.340 -0.022 0.000 0.207 12 L C 3.135 180.024 176.870 0.032 0.000 1.078 12 L CA 0.775 55.547 54.840 -0.113 0.000 0.749 12 L CB -0.291 41.545 42.059 -0.371 0.000 0.901 12 L HN 0.147 nan 8.230 nan 0.000 0.433 13 M N -0.569 119.048 119.600 0.029 0.000 2.117 13 M HA -0.180 4.287 4.480 -0.022 0.000 0.262 13 M C 2.581 178.927 176.300 0.077 0.000 1.065 13 M CA 1.974 57.329 55.300 0.092 0.000 1.114 13 M CB -1.139 31.501 32.600 0.067 0.000 1.361 13 M HN 0.318 nan 8.290 nan 0.000 0.408 14 A N 0.056 122.893 122.820 0.029 0.000 1.933 14 A HA -0.195 4.112 4.320 -0.022 0.000 0.218 14 A C 2.283 179.874 177.584 0.011 0.000 1.175 14 A CA 1.920 53.966 52.037 0.014 0.000 0.628 14 A CB -0.697 18.302 19.000 -0.002 0.000 0.814 14 A HN 0.474 nan 8.150 nan 0.000 0.444 15 R N -1.695 118.816 120.500 0.018 0.000 2.081 15 R HA -0.188 4.139 4.340 -0.022 0.000 0.235 15 R C 2.010 178.318 176.300 0.012 0.000 1.131 15 R CA 1.926 58.030 56.100 0.006 0.000 0.960 15 R CB -0.703 29.602 30.300 0.008 0.000 0.856 15 R HN 0.591 nan 8.270 nan 0.000 0.436 16 Y N 0.603 120.860 120.300 -0.072 0.000 2.114 16 Y HA -0.244 4.294 4.550 -0.020 0.000 0.282 16 Y C 1.781 177.601 175.900 -0.133 0.000 1.165 16 Y CA 1.814 59.854 58.100 -0.100 0.000 1.148 16 Y CB -0.084 38.318 38.460 -0.098 0.000 0.972 16 Y HN 0.053 nan 8.280 nan 0.000 0.504 17 I N 0.527 121.050 120.570 -0.078 0.000 2.286 17 I HA -0.220 3.937 4.170 -0.022 0.000 0.248 17 I C 2.197 178.199 176.117 -0.192 0.000 1.115 17 I CA 1.327 62.495 61.300 -0.220 0.000 1.392 17 I CB -1.211 36.704 38.000 -0.141 0.000 1.065 17 I HN 0.338 nan 8.210 nan 0.000 0.418 18 E N 0.829 120.954 120.200 -0.125 0.000 2.077 18 E HA -0.133 4.204 4.350 -0.022 0.000 0.193 18 E C 2.424 178.945 176.600 -0.132 0.000 0.989 18 E CA 0.933 57.274 56.400 -0.098 0.000 0.800 18 E CB -0.283 29.379 29.700 -0.063 0.000 0.746 18 E HN 0.467 nan 8.360 nan 0.000 0.452 19 L N -0.000 121.112 121.223 -0.185 0.000 2.056 19 L HA -0.129 4.198 4.340 -0.022 0.000 0.207 19 L C 2.497 179.217 176.870 -0.250 0.000 1.078 19 L CA 0.630 55.348 54.840 -0.203 0.000 0.749 19 L CB -0.508 41.422 42.059 -0.214 0.000 0.901 19 L HN -0.018 nan 8.230 nan 0.000 0.433 20 V N 0.177 119.865 119.914 -0.377 0.000 2.343 20 V HA -0.323 3.784 4.120 -0.022 0.000 0.247 20 V C 2.197 178.206 176.094 -0.141 0.000 1.051 20 V CA 2.193 64.320 62.300 -0.289 0.000 1.036 20 V CB -0.513 31.083 31.823 -0.378 0.000 0.654 20 V HN 0.480 nan 8.190 nan 0.000 0.451 21 D N 0.302 120.626 120.400 -0.127 0.000 2.149 21 D HA -0.159 4.468 4.640 -0.022 0.000 0.198 21 D C 1.930 178.197 176.300 -0.055 0.000 0.990 21 D CA 1.757 55.718 54.000 -0.066 0.000 0.839 21 D CB 0.001 40.768 40.800 -0.054 0.000 0.948 21 D HN 0.417 nan 8.370 nan 0.000 0.460 22 V N -3.654 116.219 119.914 -0.068 0.000 3.052 22 V HA 0.393 4.500 4.120 -0.022 0.000 0.254 22 V C 1.598 177.662 176.094 -0.050 0.000 1.100 22 V CA 0.770 63.039 62.300 -0.051 0.000 1.112 22 V CB -0.263 31.532 31.823 -0.048 0.000 0.738 22 V HN 0.300 nan 8.190 nan 0.000 0.469 23 G N 0.694 109.453 108.800 -0.068 0.000 2.142 23 G HA2 -0.226 3.721 3.960 -0.022 0.000 0.225 23 G HA3 -0.226 3.721 3.960 -0.022 0.000 0.225 23 G C -0.125 174.743 174.900 -0.054 0.000 1.015 23 G CA 0.250 45.318 45.100 -0.054 0.000 0.716 23 G HN 0.639 nan 8.290 nan 0.000 0.508 24 D N 1.050 121.405 120.400 -0.075 0.000 2.483 24 D HA 0.299 4.927 4.640 -0.022 0.000 0.220 24 D C 1.931 178.187 176.300 -0.074 0.000 1.173 24 D CA -0.749 53.215 54.000 -0.061 0.000 0.964 24 D CB -0.050 40.714 40.800 -0.060 0.000 1.046 24 D HN 0.072 nan 8.370 nan 0.000 0.517 25 I N 2.532 123.074 120.570 -0.045 0.000 2.163 25 I HA -0.255 3.902 4.170 -0.022 0.000 0.243 25 I C 1.945 178.048 176.117 -0.023 0.000 1.085 25 I CA 1.230 62.511 61.300 -0.032 0.000 1.347 25 I CB -0.661 37.352 38.000 0.021 0.000 1.044 25 I HN 0.468 nan 8.210 nan 0.000 0.408 26 E N 0.736 120.932 120.200 -0.007 0.000 2.106 26 E HA -0.132 4.205 4.350 -0.022 0.000 0.192 26 E C 2.308 178.910 176.600 0.002 0.000 0.984 26 E CA 1.232 57.636 56.400 0.007 0.000 0.806 26 E CB -0.123 29.582 29.700 0.009 0.000 0.750 26 E HN 0.499 nan 8.360 nan 0.000 0.458 27 A N 1.180 123.988 122.820 -0.020 0.000 1.930 27 A HA -0.122 4.185 4.320 -0.022 0.000 0.217 27 A C 2.160 179.729 177.584 -0.026 0.000 1.175 27 A CA 0.840 52.864 52.037 -0.022 0.000 0.627 27 A CB -0.448 18.529 19.000 -0.038 0.000 0.815 27 A HN 0.105 nan 8.150 nan 0.000 0.443 28 I N -0.480 120.042 120.570 -0.080 0.000 2.179 28 I HA -0.206 3.951 4.170 -0.022 0.000 0.242 28 I C 2.312 178.479 176.117 0.083 0.000 1.088 28 I CA 1.083 62.319 61.300 -0.106 0.000 1.357 28 I CB -0.265 37.504 38.000 -0.385 0.000 1.051 28 I HN 0.138 nan 8.210 nan 0.000 0.409 29 V N 0.375 120.338 119.914 0.082 0.000 2.490 29 V HA -0.303 3.804 4.120 -0.022 0.000 0.250 29 V C 2.413 178.634 176.094 0.212 0.000 1.061 29 V CA 1.855 64.271 62.300 0.193 0.000 1.064 29 V CB -0.644 31.243 31.823 0.107 0.000 0.670 29 V HN 0.452 nan 8.190 nan 0.000 0.461 30 Q N -0.300 119.571 119.800 0.119 0.000 2.291 30 Q HA -0.110 4.217 4.340 -0.022 0.000 0.206 30 Q C 1.982 178.041 176.000 0.099 0.000 0.976 30 Q CA 1.632 57.492 55.803 0.095 0.000 0.875 30 Q CB -0.381 28.388 28.738 0.052 0.000 0.927 30 Q HN 0.602 nan 8.270 nan 0.000 0.450 31 M N -0.796 118.858 119.600 0.091 0.000 2.374 31 M HA -0.069 4.398 4.480 -0.022 0.000 0.264 31 M C -0.244 176.028 176.300 -0.046 0.000 1.067 31 M CA 0.496 55.809 55.300 0.021 0.000 1.103 31 M CB 0.066 32.651 32.600 -0.025 0.000 1.402 31 M HN 0.050 nan 8.290 nan 0.000 0.444 32 Y N 0.198 120.536 120.300 0.064 0.000 2.307 32 Y HA 0.426 4.963 4.550 -0.022 0.000 0.324 32 Y C 0.756 176.683 175.900 0.046 0.000 1.238 32 Y CA -1.137 56.987 58.100 0.041 0.000 1.280 32 Y CB 0.518 39.007 38.460 0.049 0.000 1.248 32 Y HN 0.040 nan 8.280 nan 0.000 0.508 33 A N 1.773 124.710 122.820 0.196 0.000 2.448 33 A HA 0.009 4.316 4.320 -0.022 0.000 0.239 33 A C 1.351 179.021 177.584 0.142 0.000 1.080 33 A CA 0.133 52.258 52.037 0.147 0.000 0.779 33 A CB -0.040 19.033 19.000 0.122 0.000 1.026 33 A HN 0.927 nan 8.150 nan 0.000 0.499 34 D N 0.288 120.748 120.400 0.102 0.000 2.178 34 D HA -0.186 4.441 4.640 -0.022 0.000 0.201 34 D C 0.031 176.375 176.300 0.073 0.000 0.980 34 D CA 1.484 55.532 54.000 0.080 0.000 0.842 34 D CB -0.150 40.684 40.800 0.057 0.000 0.948 34 D HN 0.628 nan 8.370 nan 0.000 0.472 35 D N 0.430 120.876 120.400 0.078 0.000 2.593 35 D HA 0.322 4.949 4.640 -0.022 0.000 0.241 35 D C 0.320 176.668 176.300 0.079 0.000 1.257 35 D CA -0.645 53.400 54.000 0.076 0.000 0.828 35 D CB -0.045 40.798 40.800 0.071 0.000 1.049 35 D HN 0.243 nan 8.370 nan 0.000 0.490 36 A N 0.745 123.613 122.820 0.080 0.000 2.448 36 A HA 0.502 4.809 4.320 -0.022 0.000 0.239 36 A C 0.755 178.325 177.584 -0.023 0.000 1.080 36 A CA 0.114 52.198 52.037 0.079 0.000 0.779 36 A CB 0.083 19.222 19.000 0.232 0.000 1.026 36 A HN 0.398 nan 8.150 nan 0.000 0.499 37 T N -1.591 112.926 114.554 -0.061 0.000 2.885 37 T HA 0.645 4.982 4.350 -0.022 0.000 0.285 37 T C -0.688 173.907 174.700 -0.175 0.000 1.019 37 T CA -0.722 61.249 62.100 -0.214 0.000 1.010 37 T CB 1.370 70.083 68.868 -0.259 0.000 1.022 37 T HN 0.681 nan 8.240 nan 0.000 0.466 38 V N 2.031 121.777 119.914 -0.279 0.000 2.588 38 V HA 0.484 4.591 4.120 -0.022 0.000 0.304 38 V C -0.435 175.488 176.094 -0.284 0.000 1.042 38 V CA -0.783 61.360 62.300 -0.261 0.000 0.877 38 V CB 1.749 33.319 31.823 -0.421 0.000 0.996 38 V HN 1.017 nan 8.190 nan 0.000 0.425 39 E N 3.888 123.979 120.200 -0.182 0.000 2.141 39 E HA 0.425 4.762 4.350 -0.022 0.000 0.259 39 E C -0.885 175.633 176.600 -0.137 0.000 0.883 39 E CA -0.376 55.923 56.400 -0.168 0.000 0.744 39 E CB 1.129 30.796 29.700 -0.055 0.000 1.150 39 E HN 0.529 nan 8.360 nan 0.000 0.420 40 N N 4.322 122.918 118.700 -0.175 0.000 2.621 40 N HA 0.214 4.941 4.740 -0.022 0.000 0.271 40 N C -2.872 172.690 175.510 0.086 0.000 1.181 40 N CA -1.716 51.336 53.050 0.004 0.000 0.805 40 N CB 1.338 39.832 38.487 0.012 0.000 1.351 40 N HN 0.190 nan 8.380 nan 0.000 0.539 41 P HA 0.215 nan 4.420 nan 0.000 0.274 41 P C -0.162 176.931 177.300 -0.346 0.000 1.231 41 P CA -0.404 62.389 63.100 -0.512 0.000 0.790 41 P CB 0.663 31.553 31.700 -1.350 0.000 0.951 42 F N 1.544 121.197 119.950 -0.494 0.000 2.608 42 F HA 0.303 4.822 4.527 -0.013 0.000 0.380 42 F C 1.479 177.057 175.800 -0.370 0.000 1.083 42 F CA 2.188 59.897 58.000 -0.486 0.000 1.266 42 F CB -0.150 38.347 39.000 -0.839 0.000 1.076 42 F HN 0.721 nan 8.300 nan 0.000 0.574 43 G N 3.104 111.365 108.800 -0.897 0.000 2.284 43 G HA2 -0.159 3.788 3.960 -0.022 0.000 0.201 43 G HA3 -0.159 3.788 3.960 -0.022 0.000 0.201 43 G C -0.164 174.484 174.900 -0.420 0.000 0.998 43 G CA -0.282 44.452 45.100 -0.610 0.000 0.651 43 G HN 0.648 nan 8.290 nan 0.000 0.489 44 Q N 0.957 120.530 119.800 -0.378 0.000 2.215 44 Q HA 0.648 4.975 4.340 -0.022 0.000 0.256 44 Q C -2.393 173.464 176.000 -0.237 0.000 0.972 44 Q CA -2.037 53.611 55.803 -0.258 0.000 0.889 44 Q CB 1.113 29.723 28.738 -0.214 0.000 1.281 44 Q HN 0.201 nan 8.270 nan 0.000 0.456 45 P HA 0.127 nan 4.420 nan 0.000 0.268 45 P C -2.399 174.815 177.300 -0.143 0.000 1.204 45 P CA -0.782 62.240 63.100 -0.129 0.000 0.768 45 P CB -0.146 31.507 31.700 -0.078 0.000 0.842 46 P HA 0.221 nan 4.420 nan 0.000 0.276 46 P C -0.314 176.827 177.300 -0.265 0.000 1.252 46 P CA -0.282 62.666 63.100 -0.253 0.000 0.802 46 P CB 0.711 32.208 31.700 -0.337 0.000 1.035 47 I N -1.337 119.027 120.570 -0.343 0.000 2.498 47 I HA 0.507 4.664 4.170 -0.022 0.000 0.301 47 I C -0.406 175.468 176.117 -0.405 0.000 0.984 47 I CA -0.695 60.446 61.300 -0.265 0.000 1.204 47 I CB 1.297 39.163 38.000 -0.224 0.000 1.362 47 I HN 0.283 nan 8.210 nan 0.000 0.471 48 H N 3.720 122.737 119.070 -0.090 0.000 2.609 48 H HA 0.587 5.131 4.556 -0.021 0.000 0.344 48 H C 0.139 175.435 175.328 -0.052 0.000 1.040 48 H CA 0.068 56.078 56.048 -0.064 0.000 1.216 48 H CB 1.812 31.549 29.762 -0.042 0.000 1.529 48 H HN 1.181 nan 8.280 nan 0.000 0.519 49 G N 1.912 110.735 108.800 0.039 0.000 2.690 49 G HA2 -0.215 3.732 3.960 -0.022 0.000 0.686 49 G HA3 -0.215 3.732 3.960 -0.022 0.000 0.686 49 G C 0.561 175.459 174.900 -0.003 0.000 1.277 49 G CA -0.578 44.542 45.100 0.034 0.000 0.799 49 G HN 0.675 nan 8.290 nan 0.000 0.613 50 R N 0.075 120.587 120.500 0.021 0.000 2.120 50 R HA -0.056 4.271 4.340 -0.022 0.000 0.234 50 R C 2.444 178.762 176.300 0.030 0.000 1.123 50 R CA 1.682 57.796 56.100 0.023 0.000 0.975 50 R CB -0.090 30.243 30.300 0.056 0.000 0.866 50 R HN 0.752 nan 8.270 nan 0.000 0.446 51 E N 1.122 121.341 120.200 0.032 0.000 2.051 51 E HA -0.240 4.097 4.350 -0.022 0.000 0.192 51 E C 1.815 178.439 176.600 0.040 0.000 0.991 51 E CA 1.268 57.690 56.400 0.037 0.000 0.799 51 E CB 0.146 29.865 29.700 0.031 0.000 0.748 51 E HN 0.391 nan 8.360 nan 0.000 0.449 52 Q N 0.050 119.867 119.800 0.028 0.000 2.119 52 Q HA -0.109 4.218 4.340 -0.022 0.000 0.201 52 Q C 2.330 178.349 176.000 0.031 0.000 0.972 52 Q CA 1.204 57.023 55.803 0.027 0.000 0.847 52 Q CB -0.003 28.742 28.738 0.012 0.000 0.903 52 Q HN 0.411 nan 8.270 nan 0.000 0.433 53 I N 0.618 121.182 120.570 -0.011 0.000 2.252 53 I HA -0.259 3.898 4.170 -0.022 0.000 0.245 53 I C 2.417 178.667 176.117 0.222 0.000 1.102 53 I CA 0.916 62.218 61.300 0.004 0.000 1.385 53 I CB -0.384 37.486 38.000 -0.217 0.000 1.064 53 I HN 0.146 nan 8.210 nan 0.000 0.414 54 A N 0.799 123.715 122.820 0.160 0.000 1.933 54 A HA -0.175 4.132 4.320 -0.022 0.000 0.218 54 A C 2.543 180.229 177.584 0.170 0.000 1.175 54 A CA 1.896 54.042 52.037 0.183 0.000 0.628 54 A CB -0.797 18.266 19.000 0.105 0.000 0.814 54 A HN 0.435 nan 8.150 nan 0.000 0.444 55 A N -1.012 121.883 122.820 0.124 0.000 1.877 55 A HA -0.037 4.270 4.320 -0.022 0.000 0.216 55 A C 2.058 179.699 177.584 0.094 0.000 1.186 55 A CA 1.571 53.662 52.037 0.090 0.000 0.620 55 A CB -0.770 18.271 19.000 0.069 0.000 0.822 55 A HN 0.757 nan 8.150 nan 0.000 0.443 56 F N -0.619 119.301 119.950 -0.049 0.000 2.095 56 F HA -0.245 4.269 4.527 -0.022 0.000 0.298 56 F C 2.096 177.799 175.800 -0.163 0.000 1.104 56 F CA 2.023 59.938 58.000 -0.141 0.000 1.232 56 F CB -0.420 38.436 39.000 -0.241 0.000 0.987 56 F HN 0.287 nan 8.300 nan 0.000 0.475 57 Y N 0.091 120.404 120.300 0.023 0.000 2.314 57 Y HA -0.082 4.454 4.550 -0.023 0.000 0.293 57 Y C 2.706 178.535 175.900 -0.119 0.000 1.129 57 Y CA 1.614 59.659 58.100 -0.092 0.000 1.201 57 Y CB -0.675 37.833 38.460 0.080 0.000 0.999 57 Y HN 0.001 nan 8.280 nan 0.000 0.541 58 R N -0.179 120.366 120.500 0.074 0.000 2.096 58 R HA -0.179 4.148 4.340 -0.022 0.000 0.235 58 R C 2.240 178.512 176.300 -0.048 0.000 1.127 58 R CA 1.338 57.450 56.100 0.019 0.000 0.968 58 R CB -0.031 30.287 30.300 0.029 0.000 0.861 58 R HN 0.238 nan 8.270 nan 0.000 0.440 59 Q N -0.972 118.766 119.800 -0.104 0.000 2.083 59 Q HA -0.041 4.286 4.340 -0.022 0.000 0.198 59 Q C 2.001 177.879 176.000 -0.203 0.000 0.969 59 Q CA 1.781 57.501 55.803 -0.139 0.000 0.838 59 Q CB -0.256 28.395 28.738 -0.145 0.000 0.900 59 Q HN 0.518 nan 8.270 nan 0.000 0.436 60 G N -0.066 108.537 108.800 -0.329 0.000 2.403 60 G HA2 0.042 3.989 3.960 -0.022 0.000 0.216 60 G HA3 0.042 3.989 3.960 -0.022 0.000 0.216 60 G C 0.884 175.684 174.900 -0.168 0.000 1.154 60 G CA 0.321 45.226 45.100 -0.325 0.000 0.784 60 G HN 0.171 nan 8.290 nan 0.000 0.538 66 V N 4.272 124.181 119.914 -0.008 0.000 2.789 66 V HA 0.624 4.731 4.120 -0.022 0.000 0.311 66 V C -0.612 175.481 176.094 -0.003 0.000 1.073 66 V CA -0.877 61.419 62.300 -0.007 0.000 0.921 66 V CB 1.992 33.806 31.823 -0.014 0.000 1.009 66 V HN 0.860 nan 8.190 nan 0.000 0.426 67 R N 2.994 123.497 120.500 0.006 0.000 2.803 67 R HA 0.966 5.293 4.340 -0.022 0.000 0.276 67 R C -0.967 175.353 176.300 0.033 0.000 0.978 67 R CA -0.704 55.403 56.100 0.012 0.000 0.939 67 R CB 2.358 32.666 30.300 0.013 0.000 1.179 67 R HN 0.802 nan 8.270 nan 0.000 0.472 68 A N 1.680 124.521 122.820 0.035 0.000 2.427 68 A HA 0.654 4.961 4.320 -0.022 0.000 0.298 68 A C -1.295 176.333 177.584 0.073 0.000 1.036 68 A CA -0.743 51.347 52.037 0.088 0.000 0.701 68 A CB 1.545 20.583 19.000 0.063 0.000 1.250 68 A HN 0.785 nan 8.150 nan 0.000 0.412 69 C N 2.106 121.483 119.300 0.128 0.000 2.547 69 C HA 0.565 5.012 4.460 -0.022 0.000 0.313 69 C C 0.185 175.272 174.990 0.162 0.000 1.191 69 C CA -0.694 58.385 59.018 0.101 0.000 1.474 69 C CB 0.844 28.631 27.740 0.077 0.000 2.081 69 C HN 0.888 nan 8.230 nan 0.000 0.476 70 L N 2.650 123.944 121.223 0.119 0.000 2.490 70 L HA 0.198 4.525 4.340 -0.022 0.000 0.274 70 L C 1.391 178.336 176.870 0.123 0.000 1.201 70 L CA 0.634 55.562 54.840 0.146 0.000 0.869 70 L CB 0.858 42.970 42.059 0.087 0.000 1.123 70 L HN 0.972 nan 8.230 nan 0.000 0.484 71 T N -1.596 113.038 114.554 0.134 0.000 3.132 71 T HA 0.506 4.843 4.350 -0.022 0.000 0.274 71 T C 0.283 175.025 174.700 0.069 0.000 1.011 71 T CA 0.032 62.184 62.100 0.088 0.000 0.899 71 T CB 0.431 69.345 68.868 0.077 0.000 1.089 71 T HN 0.791 nan 8.240 nan 0.000 0.543 72 G N 1.685 110.530 108.800 0.074 0.000 2.441 72 G HA2 0.562 4.509 3.960 -0.022 0.000 0.294 72 G HA3 0.562 4.509 3.960 -0.022 0.000 0.294 72 G C -3.307 171.625 174.900 0.053 0.000 1.393 72 G CA -1.070 44.062 45.100 0.054 0.000 0.796 72 G HN 0.025 nan 8.290 nan 0.000 0.494 73 P HA 0.359 nan 4.420 nan 0.000 0.272 73 P C 0.213 177.533 177.300 0.034 0.000 1.223 73 P CA -0.210 62.907 63.100 0.028 0.000 0.784 73 P CB 1.121 32.829 31.700 0.015 0.000 0.923 74 V N 3.487 123.417 119.914 0.027 0.000 2.655 74 V HA 0.047 4.154 4.120 -0.022 0.000 0.300 74 V C 0.992 177.090 176.094 0.006 0.000 1.044 74 V CA 0.282 62.597 62.300 0.025 0.000 1.095 74 V CB -0.406 31.425 31.823 0.014 0.000 0.952 74 V HN 0.457 nan 8.190 nan 0.000 0.485 75 R N 3.621 124.125 120.500 0.006 0.000 2.215 75 R HA 0.673 5.000 4.340 -0.022 0.000 0.336 75 R C -0.087 176.197 176.300 -0.027 0.000 0.996 75 R CA 0.067 56.158 56.100 -0.015 0.000 0.847 75 R CB 1.258 31.550 30.300 -0.012 0.000 1.127 75 R HN 0.889 nan 8.270 nan 0.000 0.465 76 A N 1.605 124.388 122.820 -0.061 0.000 2.337 76 A HA 0.697 5.004 4.320 -0.022 0.000 0.331 76 A C -0.137 177.360 177.584 -0.146 0.000 1.137 76 A CA -0.590 51.395 52.037 -0.088 0.000 0.807 76 A CB 1.162 20.094 19.000 -0.114 0.000 1.250 76 A HN 0.735 nan 8.150 nan 0.000 0.468 77 S N 0.072 115.690 115.700 -0.138 0.000 2.745 77 S HA 0.466 4.923 4.470 -0.022 0.000 0.292 77 S C 0.100 174.537 174.600 -0.273 0.000 1.127 77 S CA -0.491 57.610 58.200 -0.165 0.000 1.007 77 S CB 0.510 63.684 63.200 -0.044 0.000 1.165 77 S HN 0.662 nan 8.310 nan 0.000 0.544 78 H N 0.821 119.891 119.070 -0.000 0.000 2.505 78 H HA 0.297 4.840 4.556 -0.022 0.000 0.289 78 H C 0.201 175.528 175.328 -0.000 0.000 1.052 78 H CA 0.212 56.257 56.048 -0.005 0.000 1.156 78 H CB -0.546 29.212 29.762 -0.007 0.000 1.507 78 H HN 0.846 nan 8.280 nan 0.000 0.548 79 N N -1.455 117.291 118.700 0.075 0.000 2.517 79 N HA 0.193 4.920 4.740 -0.022 0.000 0.285 79 N C 0.628 176.171 175.510 0.055 0.000 1.528 79 N CA 0.066 53.153 53.050 0.061 0.000 0.892 79 N CB 1.103 39.623 38.487 0.054 0.000 1.356 79 N HN 0.056 nan 8.380 nan 0.000 0.495 80 G N 0.143 108.975 108.800 0.053 0.000 2.137 80 G HA2 -0.255 3.692 3.960 -0.022 0.000 0.237 80 G HA3 -0.255 3.692 3.960 -0.022 0.000 0.237 80 G C -0.096 174.914 174.900 0.184 0.000 1.002 80 G CA 0.159 45.316 45.100 0.095 0.000 0.702 80 G HN 0.492 nan 8.290 nan 0.000 0.515 81 C N -0.854 118.516 119.300 0.116 0.000 2.779 81 C HA 1.041 5.488 4.460 -0.022 0.000 0.314 81 C C 0.777 175.825 174.990 0.096 0.000 1.231 81 C CA 0.064 59.158 59.018 0.127 0.000 1.652 81 C CB 1.546 29.319 27.740 0.054 0.000 2.198 81 C HN 1.279 nan 8.230 nan 0.000 0.483 82 G N -0.228 108.639 108.800 0.112 0.000 2.660 82 G HA2 0.858 4.805 3.960 -0.022 0.000 0.290 82 G HA3 0.858 4.805 3.960 -0.022 0.000 0.290 82 G C -1.898 173.035 174.900 0.055 0.000 1.432 82 G CA -0.069 45.073 45.100 0.070 0.000 0.807 82 G HN 1.269 nan 8.290 nan 0.000 0.485 83 A N 0.187 123.032 122.820 0.041 0.000 2.449 83 A HA 0.911 5.218 4.320 -0.022 0.000 0.302 83 A C -0.413 177.214 177.584 0.073 0.000 1.048 83 A CA -0.503 51.564 52.037 0.049 0.000 0.708 83 A CB 1.557 20.562 19.000 0.008 0.000 1.274 83 A HN 1.744 nan 8.150 nan 0.000 0.410 84 M N 1.192 120.870 119.600 0.130 0.000 2.470 84 M HA 0.743 5.210 4.480 -0.022 0.000 0.285 84 M C -3.208 173.253 176.300 0.268 0.000 1.213 84 M CA -1.798 53.601 55.300 0.165 0.000 0.901 84 M CB 2.850 35.543 32.600 0.155 0.000 1.718 84 M HN 0.330 nan 8.290 nan 0.000 0.469 85 P HA 0.662 nan 4.420 nan 0.000 0.298 85 P C -1.775 175.731 177.300 0.343 0.000 1.314 85 P CA -0.193 63.038 63.100 0.217 0.000 0.854 85 P CB 1.070 32.833 31.700 0.104 0.000 1.019 86 F N -0.373 119.621 119.950 0.074 0.000 2.745 86 F HA 0.760 5.273 4.527 -0.023 0.000 0.316 86 F C -1.232 174.596 175.800 0.046 0.000 1.155 86 F CA -1.544 56.495 58.000 0.064 0.000 0.937 86 F CB 1.509 40.563 39.000 0.089 0.000 1.361 86 F HN 0.247 nan 8.300 nan 0.000 0.472 87 R N 1.335 121.940 120.500 0.175 0.000 2.621 87 R HA 0.815 5.142 4.340 -0.022 0.000 0.292 87 R C -2.282 174.090 176.300 0.119 0.000 0.969 87 R CA -0.793 55.324 56.100 0.029 0.000 0.887 87 R CB 2.218 32.537 30.300 0.032 0.000 1.180 87 R HN 0.738 nan 8.270 nan 0.000 0.450 88 V N 3.600 123.528 119.914 0.023 0.000 2.459 88 V HA 0.369 4.476 4.120 -0.022 0.000 0.295 88 V C -0.411 175.677 176.094 -0.010 0.000 1.029 88 V CA -0.666 61.664 62.300 0.050 0.000 0.874 88 V CB 1.708 33.545 31.823 0.024 0.000 0.985 88 V HN 0.798 nan 8.190 nan 0.000 0.438 89 E N 6.067 126.273 120.200 0.009 0.000 2.171 89 E HA 0.679 5.016 4.350 -0.022 0.000 0.271 89 E C -0.609 175.990 176.600 -0.001 0.000 0.916 89 E CA -0.516 55.886 56.400 0.002 0.000 0.774 89 E CB 2.114 31.822 29.700 0.013 0.000 1.128 89 E HN 0.688 nan 8.360 nan 0.000 0.403 90 M N -0.148 119.452 119.600 0.001 0.000 2.948 90 M HA 0.584 5.052 4.480 -0.022 0.000 0.278 90 M C -1.495 174.831 176.300 0.043 0.000 1.293 90 M CA -1.012 54.291 55.300 0.006 0.000 0.777 90 M CB 1.188 33.770 32.600 -0.029 0.000 1.713 90 M HN 0.177 nan 8.290 nan 0.000 0.444 91 V N 1.234 121.184 119.914 0.060 0.000 2.487 91 V HA 0.583 4.690 4.120 -0.022 0.000 0.298 91 V C -1.938 174.269 176.094 0.189 0.000 1.028 91 V CA -0.049 62.311 62.300 0.100 0.000 0.860 91 V CB 1.925 33.786 31.823 0.064 0.000 0.991 91 V HN 0.806 nan 8.190 nan 0.000 0.427 92 W N 5.642 126.930 121.300 -0.021 0.000 2.647 92 W HA 0.460 5.107 4.660 -0.022 0.000 0.328 92 W C 0.236 176.748 176.519 -0.012 0.000 1.018 92 W CA -1.704 55.630 57.345 -0.018 0.000 1.245 92 W CB 0.605 30.053 29.460 -0.020 0.000 1.356 92 W HN 0.853 nan 8.180 nan 0.000 0.443 93 N N 4.433 123.251 118.700 0.196 0.000 2.688 93 N HA -0.197 4.530 4.740 -0.022 0.000 0.258 93 N C 1.082 176.573 175.510 -0.031 0.000 1.016 93 N CA 1.056 54.103 53.050 -0.006 0.000 0.747 93 N CB -0.797 37.569 38.487 -0.202 0.000 0.895 93 N HN 1.090 nan 8.380 nan 0.000 0.543 94 G N -0.402 108.411 108.800 0.022 0.000 2.205 94 G HA2 -0.379 3.568 3.960 -0.022 0.000 0.269 94 G HA3 -0.379 3.568 3.960 -0.022 0.000 0.269 94 G C -0.073 174.829 174.900 0.003 0.000 0.977 94 G CA 0.750 45.855 45.100 0.009 0.000 0.652 94 G HN 0.595 nan 8.290 nan 0.000 0.539 95 Q N 0.984 120.787 119.800 0.005 0.000 2.368 95 Q HA 0.338 4.665 4.340 -0.022 0.000 0.263 95 Q C -2.410 173.618 176.000 0.045 0.000 1.009 95 Q CA -2.071 53.732 55.803 -0.001 0.000 0.818 95 Q CB 2.351 31.055 28.738 -0.057 0.000 1.239 95 Q HN 0.226 nan 8.270 nan 0.000 0.464 96 P HA -0.056 nan 4.420 nan 0.000 0.264 96 P C -0.620 176.714 177.300 0.056 0.000 1.183 96 P CA 0.142 63.268 63.100 0.043 0.000 0.763 96 P CB 0.636 32.351 31.700 0.025 0.000 0.807 97 C N 2.281 121.623 119.300 0.070 0.000 3.080 97 C HA 0.884 5.331 4.460 -0.022 0.000 0.307 97 C C 0.076 175.085 174.990 0.032 0.000 1.311 97 C CA -0.259 58.804 59.018 0.074 0.000 1.533 97 C CB 1.963 29.790 27.740 0.145 0.000 1.970 97 C HN 0.693 nan 8.230 nan 0.000 0.467 98 A N 0.876 123.705 122.820 0.015 0.000 2.475 98 A HA 0.884 5.191 4.320 -0.022 0.000 0.301 98 A C -1.788 175.763 177.584 -0.055 0.000 1.059 98 A CA -0.325 51.701 52.037 -0.019 0.000 0.710 98 A CB 1.340 20.335 19.000 -0.008 0.000 1.288 98 A HN 0.876 nan 8.150 nan 0.000 0.408 99 L N 1.370 122.522 121.223 -0.119 0.000 2.381 99 L HA 0.585 4.912 4.340 -0.022 0.000 0.274 99 L C -1.499 175.243 176.870 -0.213 0.000 0.988 99 L CA -0.253 54.464 54.840 -0.205 0.000 0.824 99 L CB 1.931 43.748 42.059 -0.403 0.000 1.263 99 L HN 0.637 nan 8.230 nan 0.000 0.410 100 D N 4.357 124.664 120.400 -0.155 0.000 2.249 100 D HA 0.542 5.169 4.640 -0.022 0.000 0.246 100 D C -0.694 175.483 176.300 -0.205 0.000 1.114 100 D CA 0.102 54.005 54.000 -0.161 0.000 0.854 100 D CB 2.176 42.941 40.800 -0.057 0.000 1.132 100 D HN 0.289 nan 8.370 nan 0.000 0.461 101 V N 2.697 122.361 119.914 -0.417 0.000 3.007 101 V HA 0.501 4.608 4.120 -0.022 0.000 0.311 101 V C -0.045 175.871 176.094 -0.296 0.000 1.120 101 V CA -0.838 61.227 62.300 -0.390 0.000 0.980 101 V CB 2.605 33.912 31.823 -0.860 0.000 1.033 101 V HN 0.384 nan 8.190 nan 0.000 0.429 102 I N 2.109 122.708 120.570 0.048 0.000 2.436 102 I HA 0.463 4.620 4.170 -0.022 0.000 0.289 102 I C -1.211 175.124 176.117 0.364 0.000 1.010 102 I CA -0.397 61.014 61.300 0.186 0.000 1.098 102 I CB 2.002 40.069 38.000 0.112 0.000 1.266 102 I HN 0.552 nan 8.210 nan 0.000 0.434 103 D N 5.346 126.016 120.400 0.451 0.000 2.163 103 D HA 0.467 5.094 4.640 -0.022 0.000 0.248 103 D C -0.670 175.759 176.300 0.215 0.000 1.035 103 D CA -0.137 54.081 54.000 0.363 0.000 0.872 103 D CB 2.601 43.605 40.800 0.339 0.000 1.183 103 D HN -0.000 nan 8.370 nan 0.000 0.445 104 V N 2.953 122.972 119.914 0.175 0.000 2.417 104 V HA 0.473 4.580 4.120 -0.022 0.000 0.291 104 V C -0.212 175.877 176.094 -0.007 0.000 1.024 104 V CA -0.599 61.751 62.300 0.084 0.000 0.861 104 V CB 1.435 33.322 31.823 0.107 0.000 0.985 104 V HN 0.445 nan 8.190 nan 0.000 0.436 105 M N 4.606 124.168 119.600 -0.063 0.000 2.465 105 M HA 0.569 5.036 4.480 -0.022 0.000 0.316 105 M C -0.497 175.680 176.300 -0.204 0.000 1.121 105 M CA -0.254 54.904 55.300 -0.238 0.000 0.934 105 M CB 2.103 34.434 32.600 -0.448 0.000 1.692 105 M HN 0.580 nan 8.290 nan 0.000 0.444 106 R N 2.120 122.454 120.500 -0.276 0.000 2.393 106 R HA 0.636 4.963 4.340 -0.022 0.000 0.315 106 R C -1.676 174.449 176.300 -0.291 0.000 0.952 106 R CA -0.300 55.708 56.100 -0.153 0.000 0.842 106 R CB 0.868 31.130 30.300 -0.064 0.000 1.163 106 R HN 0.562 nan 8.270 nan 0.000 0.450 107 F N 2.446 122.374 119.950 -0.038 0.000 2.399 107 F HA 0.214 4.727 4.527 -0.025 0.000 0.328 107 F C 0.815 176.600 175.800 -0.025 0.000 1.084 107 F CA -0.225 57.752 58.000 -0.038 0.000 1.053 107 F CB 1.092 40.064 39.000 -0.047 0.000 1.209 107 F HN 0.630 nan 8.300 nan 0.000 0.502 108 D N 0.136 120.626 120.400 0.150 0.000 2.511 108 D HA 0.078 4.705 4.640 -0.022 0.000 0.276 108 D C 0.696 177.006 176.300 0.017 0.000 1.220 108 D CA -0.463 53.576 54.000 0.066 0.000 1.077 108 D CB 0.134 40.971 40.800 0.061 0.000 1.126 108 D HN 0.566 nan 8.370 nan 0.000 0.583 109 E N -0.676 119.446 120.200 -0.130 0.000 2.511 109 E HA -0.162 4.175 4.350 -0.022 0.000 0.196 109 E C 0.158 176.549 176.600 -0.348 0.000 1.066 109 E CA 0.701 56.960 56.400 -0.235 0.000 0.871 109 E CB -0.732 28.784 29.700 -0.307 0.000 0.863 109 E HN 0.656 nan 8.360 nan 0.000 0.520 110 H N -0.493 118.609 119.070 0.053 0.000 2.672 110 H HA 0.347 4.890 4.556 -0.021 0.000 0.277 110 H C 0.921 176.280 175.328 0.051 0.000 1.074 110 H CA 0.082 56.156 56.048 0.044 0.000 1.173 110 H CB 1.185 30.974 29.762 0.044 0.000 1.558 110 H HN 0.327 nan 8.280 nan 0.000 0.539 111 G N 1.369 110.253 108.800 0.141 0.000 2.147 111 G HA2 -0.303 3.644 3.960 -0.022 0.000 0.244 111 G HA3 -0.303 3.644 3.960 -0.022 0.000 0.244 111 G C 0.072 175.130 174.900 0.263 0.000 1.005 111 G CA -0.256 44.917 45.100 0.121 0.000 0.713 111 G HN 0.344 nan 8.290 nan 0.000 0.515 112 R N -0.782 119.881 120.500 0.272 0.000 2.604 112 R HA 0.623 4.950 4.340 -0.022 0.000 0.287 112 R C 0.640 176.993 176.300 0.089 0.000 0.970 112 R CA -1.031 55.189 56.100 0.200 0.000 0.946 112 R CB 1.233 31.622 30.300 0.148 0.000 1.127 112 R HN 0.243 nan 8.270 nan 0.000 0.473 113 I N 2.403 122.864 120.570 -0.181 0.000 2.517 113 I HA -0.102 4.055 4.170 -0.022 0.000 0.285 113 I C 1.588 177.608 176.117 -0.162 0.000 1.106 113 I CA 0.522 61.514 61.300 -0.513 0.000 1.402 113 I CB 0.823 38.320 38.000 -0.839 0.000 1.399 113 I HN 0.663 nan 8.210 nan 0.000 0.535 114 Q N 4.415 124.124 119.800 -0.152 0.000 2.259 114 Q HA 0.016 4.343 4.340 -0.022 0.000 0.201 114 Q C 0.262 176.254 176.000 -0.014 0.000 0.938 114 Q CA 0.803 56.591 55.803 -0.025 0.000 0.872 114 Q CB 0.615 29.345 28.738 -0.013 0.000 0.971 114 Q HN 0.827 nan 8.270 nan 0.000 0.494 115 T N -1.816 112.691 114.554 -0.077 0.000 2.933 115 T HA 0.592 4.929 4.350 -0.022 0.000 0.305 115 T C -0.802 173.851 174.700 -0.079 0.000 1.092 115 T CA -0.846 61.226 62.100 -0.047 0.000 1.008 115 T CB 1.850 70.697 68.868 -0.035 0.000 1.102 115 T HN 0.159 nan 8.240 nan 0.000 0.469 116 M N 1.865 121.451 119.600 -0.022 0.000 2.572 116 M HA 0.489 4.956 4.480 -0.022 0.000 0.299 116 M C -1.883 174.413 176.300 -0.007 0.000 1.205 116 M CA -0.550 54.732 55.300 -0.030 0.000 0.876 116 M CB 2.579 35.184 32.600 0.008 0.000 1.728 116 M HN 0.870 nan 8.290 nan 0.000 0.458 117 Q N 1.888 121.690 119.800 0.003 0.000 2.292 117 Q HA 0.664 4.991 4.340 -0.022 0.000 0.270 117 Q C -1.292 174.698 176.000 -0.017 0.000 1.024 117 Q CA -0.663 55.120 55.803 -0.034 0.000 0.768 117 Q CB 2.452 31.096 28.738 -0.157 0.000 1.250 117 Q HN 0.731 nan 8.270 nan 0.000 0.447 118 A N 2.888 125.708 122.820 -0.001 0.000 2.271 118 A HA 0.591 4.898 4.320 -0.022 0.000 0.317 118 A C -1.484 176.121 177.584 0.035 0.000 1.245 118 A CA -0.335 51.809 52.037 0.179 0.000 0.857 118 A CB 0.249 19.482 19.000 0.388 0.000 1.175 118 A HN 0.644 nan 8.150 nan 0.000 0.512 119 Y N 3.741 124.160 120.300 0.199 0.000 2.335 119 Y HA 0.588 5.138 4.550 0.000 0.000 0.339 119 Y C 0.189 176.245 175.900 0.260 0.000 0.987 119 Y CA 0.101 58.277 58.100 0.127 0.000 1.140 119 Y CB 0.853 39.335 38.460 0.037 0.000 1.173 119 Y HN 0.789 nan 8.280 nan 0.000 0.486 120 W N 1.049 122.425 121.300 0.126 0.000 3.189 120 W HA 0.548 5.193 4.660 -0.025 0.000 0.314 120 W C -1.770 174.783 176.519 0.056 0.000 1.204 120 W CA -0.873 56.511 57.345 0.065 0.000 1.171 120 W CB 0.559 30.024 29.460 0.008 0.000 1.394 120 W HN 0.550 nan 8.180 nan 0.000 0.568 121 S N -0.497 115.385 115.700 0.303 0.000 2.819 121 S HA 0.396 4.853 4.470 -0.022 0.000 0.299 121 S C 0.217 175.035 174.600 0.362 0.000 1.192 121 S CA -0.358 57.908 58.200 0.110 0.000 0.847 121 S CB 2.451 65.647 63.200 -0.008 0.000 1.224 121 S HN 0.432 nan 8.310 nan 0.000 0.537 122 E N 0.856 121.196 120.200 0.232 0.000 2.209 122 E HA -0.095 4.242 4.350 -0.022 0.000 0.196 122 E C 1.944 178.652 176.600 0.181 0.000 0.993 122 E CA 1.389 57.935 56.400 0.242 0.000 0.819 122 E CB -0.758 29.046 29.700 0.173 0.000 0.745 122 E HN 0.622 nan 8.360 nan 0.000 0.477 123 V N -0.842 119.158 119.914 0.144 0.000 2.568 123 V HA -0.272 3.835 4.120 -0.022 0.000 0.253 123 V C 1.112 177.274 176.094 0.112 0.000 1.072 123 V CA 2.105 64.470 62.300 0.108 0.000 1.084 123 V CB -0.617 31.257 31.823 0.084 0.000 0.676 123 V HN 0.164 nan 8.190 nan 0.000 0.469 124 N N 0.298 119.090 118.700 0.154 0.000 2.336 124 N HA 0.295 5.022 4.740 -0.022 0.000 0.189 124 N C 0.083 175.637 175.510 0.074 0.000 1.113 124 N CA -0.140 52.982 53.050 0.121 0.000 0.858 124 N CB 0.345 38.934 38.487 0.171 0.000 0.970 124 N HN 0.482 nan 8.380 nan 0.000 0.471 125 L N 0.536 121.817 121.223 0.098 0.000 2.334 125 L HA 0.407 4.734 4.340 -0.022 0.000 0.277 125 L C -0.570 176.339 176.870 0.065 0.000 1.075 125 L CA -0.014 54.865 54.840 0.066 0.000 0.804 125 L CB 1.381 43.512 42.059 0.120 0.000 1.174 125 L HN -0.216 nan 8.230 nan 0.000 0.438 126 S N 3.707 119.436 115.700 0.048 0.000 2.659 126 S HA 0.550 5.007 4.470 -0.022 0.000 0.312 126 S C -0.573 174.058 174.600 0.051 0.000 1.114 126 S CA -0.478 57.748 58.200 0.044 0.000 1.063 126 S CB 1.608 64.825 63.200 0.027 0.000 0.996 126 S HN 0.595 nan 8.310 nan 0.000 0.478 127 V N 0.000 119.945 119.914 0.051 0.000 2.409 127 V HA 0.000 4.107 4.120 -0.022 0.000 0.244 127 V CA 0.000 62.326 62.300 0.043 0.000 1.235 127 V CB 0.000 31.837 31.823 0.023 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556