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 2r74_1_A DATA FIRST_RESID 24 DATA SEQUENCE LXRHWHTVVL ASSDRSLIEE EGPFRNFIQN ITVESGNLNG FFLTRKNGQc DATA SEQUENCE IPLYLTAFKT EEARQFKLNY YGTNDVYYES SKPNEYAKFI FYNYHDGKVN DATA SEQUENCE VVANLFGRTP NLSNEIKKRF EEDFMNRGFR RENILDISEV DHc 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 177.140 176.870 0.450 0.000 1.165 24 L CA 0.000 55.055 54.840 0.358 0.000 0.813 24 L CB 0.000 42.106 42.059 0.078 0.000 0.961 27 H N -0.065 118.789 119.070 -0.360 0.000 3.046 27 H HA 0.261 4.818 4.556 0.001 0.000 0.303 27 H C -1.272 173.700 175.328 -0.594 0.000 1.002 27 H CA 1.172 57.000 56.048 -0.368 0.000 1.460 27 H CB 0.297 29.899 29.762 -0.267 0.000 1.493 27 H HN 0.286 nan 8.280 nan 0.000 0.559 28 W N 3.196 124.180 121.300 -0.527 0.000 3.062 28 W HA 0.391 5.051 4.660 0.001 0.000 0.336 28 W C -0.734 175.398 176.519 -0.645 0.000 1.224 28 W CA -0.778 56.326 57.345 -0.402 0.000 1.159 28 W CB 1.478 30.730 29.460 -0.346 0.000 1.454 28 W HN 0.509 nan 8.180 nan 0.000 0.569 29 H N 0.403 119.466 119.070 -0.011 0.000 2.771 29 H HA 0.306 4.862 4.556 0.001 0.000 0.361 29 H C -0.953 174.330 175.328 -0.075 0.000 1.108 29 H CA -0.645 55.349 56.048 -0.089 0.000 1.201 29 H CB 2.401 32.172 29.762 0.015 0.000 1.681 29 H HN 0.117 nan 8.280 nan 0.000 0.534 30 T N 2.800 117.359 114.554 0.008 0.000 2.761 30 T HA 0.151 4.502 4.350 0.001 0.000 0.296 30 T C 1.389 176.191 174.700 0.170 0.000 0.934 30 T CA -0.242 61.931 62.100 0.121 0.000 1.091 30 T CB 0.814 69.745 68.868 0.105 0.000 0.896 30 T HN 0.309 nan 8.240 nan 0.000 0.515 31 V N 3.676 123.693 119.914 0.172 0.000 3.048 31 V HA 0.201 4.321 4.120 0.001 0.000 0.241 31 V C 0.401 176.512 176.094 0.029 0.000 1.129 31 V CA 0.312 62.667 62.300 0.093 0.000 1.128 31 V CB 0.540 32.406 31.823 0.071 0.000 0.849 31 V HN 0.619 nan 8.190 nan 0.000 0.475 32 V N 1.252 121.141 119.914 -0.041 0.000 2.808 32 V HA 0.519 4.639 4.120 0.001 0.000 0.308 32 V C -1.034 175.034 176.094 -0.044 0.000 1.099 32 V CA -0.486 61.778 62.300 -0.060 0.000 0.920 32 V CB 2.477 34.224 31.823 -0.126 0.000 1.014 32 V HN 0.135 nan 8.190 nan 0.000 0.425 33 L N 3.275 124.501 121.223 0.005 0.000 2.362 33 L HA 0.984 5.324 4.340 0.001 0.000 0.271 33 L C -0.165 176.631 176.870 -0.123 0.000 1.002 33 L CA -0.639 54.179 54.840 -0.036 0.000 0.818 33 L CB 2.140 44.157 42.059 -0.069 0.000 1.298 33 L HN 0.812 nan 8.230 nan 0.000 0.420 34 A N 1.845 124.497 122.820 -0.279 0.000 2.455 34 A HA 0.813 5.134 4.320 0.001 0.000 0.300 34 A C -1.031 176.171 177.584 -0.636 0.000 1.040 34 A CA -0.458 51.128 52.037 -0.751 0.000 0.697 34 A CB 2.181 20.206 19.000 -1.625 0.000 1.265 34 A HN 0.531 nan 8.150 nan 0.000 0.407 35 S N 0.043 115.497 115.700 -0.411 0.000 2.550 35 S HA 0.533 5.004 4.470 0.001 0.000 0.270 35 S C 1.018 175.571 174.600 -0.078 0.000 1.145 35 S CA 0.279 58.352 58.200 -0.212 0.000 0.852 35 S CB 1.434 64.494 63.200 -0.233 0.000 1.119 35 S HN 1.705 nan 8.310 nan 0.000 0.465 36 S N 1.488 117.036 115.700 -0.252 0.000 2.447 36 S HA 0.031 4.501 4.470 0.001 0.000 0.233 36 S C 0.321 174.911 174.600 -0.017 0.000 1.006 36 S CA 0.817 58.877 58.200 -0.234 0.000 0.957 36 S CB -0.290 62.816 63.200 -0.157 0.000 0.773 36 S HN 0.704 nan 8.310 nan 0.000 0.507 37 D N 0.747 121.117 120.400 -0.050 0.000 2.454 37 D HA 0.328 4.968 4.640 0.001 0.000 0.247 37 D C 0.766 177.046 176.300 -0.034 0.000 1.129 37 D CA -0.644 53.348 54.000 -0.015 0.000 0.877 37 D CB 1.111 41.903 40.800 -0.013 0.000 1.082 37 D HN 0.076 nan 8.370 nan 0.000 0.537 38 R N 1.804 122.302 120.500 -0.003 0.000 2.103 38 R HA -0.200 4.140 4.340 0.001 0.000 0.242 38 R C 1.876 178.160 176.300 -0.026 0.000 1.142 38 R CA 2.163 58.256 56.100 -0.011 0.000 0.960 38 R CB 0.049 30.359 30.300 0.016 0.000 0.858 38 R HN 0.473 nan 8.270 nan 0.000 0.439 39 S N 0.243 115.932 115.700 -0.018 0.000 2.419 39 S HA -0.135 4.336 4.470 0.001 0.000 0.235 39 S C 1.977 176.544 174.600 -0.054 0.000 1.019 39 S CA 1.072 59.257 58.200 -0.025 0.000 0.982 39 S CB -0.429 62.765 63.200 -0.009 0.000 0.789 39 S HN 0.376 nan 8.310 nan 0.000 0.490 40 L N 0.989 122.171 121.223 -0.068 0.000 2.191 40 L HA 0.054 4.395 4.340 0.001 0.000 0.212 40 L C 2.196 179.024 176.870 -0.071 0.000 1.103 40 L CA 1.451 56.241 54.840 -0.084 0.000 0.769 40 L CB -0.568 41.423 42.059 -0.114 0.000 0.908 40 L HN 0.560 nan 8.230 nan 0.000 0.438 41 I N -4.495 116.026 120.570 -0.082 0.000 4.025 41 I HA 0.245 4.416 4.170 0.001 0.000 0.336 41 I C 0.455 176.533 176.117 -0.066 0.000 1.390 41 I CA -0.388 60.858 61.300 -0.089 0.000 1.099 41 I CB 0.047 37.983 38.000 -0.106 0.000 1.049 41 I HN 0.039 nan 8.210 nan 0.000 0.394 42 E N 2.256 122.426 120.200 -0.049 0.000 2.376 42 E HA 0.192 4.542 4.350 0.001 0.000 0.254 42 E C -0.224 176.364 176.600 -0.019 0.000 1.213 42 E CA -0.713 55.674 56.400 -0.021 0.000 0.945 42 E CB 0.589 30.282 29.700 -0.013 0.000 1.057 42 E HN 0.219 nan 8.360 nan 0.000 0.479 43 E N 1.720 121.925 120.200 0.009 0.000 2.820 43 E HA -0.196 4.154 4.350 0.001 0.000 0.251 43 E C -0.202 176.395 176.600 -0.005 0.000 0.944 43 E CA 0.859 57.273 56.400 0.022 0.000 0.955 43 E CB 0.027 29.745 29.700 0.030 0.000 0.904 43 E HN 0.550 nan 8.360 nan 0.000 0.513 44 E N -0.379 119.814 120.200 -0.012 0.000 3.496 44 E HA -0.196 4.155 4.350 0.001 0.000 0.300 44 E C 0.610 177.159 176.600 -0.085 0.000 0.877 44 E CA 0.578 56.955 56.400 -0.040 0.000 1.050 44 E CB -1.299 28.390 29.700 -0.018 0.000 1.532 44 E HN 0.694 nan 8.360 nan 0.000 0.447 45 G N 1.214 109.952 108.800 -0.103 0.000 2.594 45 G HA2 0.216 4.177 3.960 0.001 0.000 0.243 45 G HA3 0.216 4.177 3.960 0.001 0.000 0.243 45 G C -0.802 173.966 174.900 -0.220 0.000 1.229 45 G CA -0.465 44.549 45.100 -0.143 0.000 0.843 45 G HN -0.070 nan 8.290 nan 0.000 0.578 46 P HA -0.102 nan 4.420 nan 0.000 0.219 46 P C 0.663 177.658 177.300 -0.509 0.000 1.146 46 P CA 1.201 64.001 63.100 -0.500 0.000 0.808 46 P CB 0.114 31.162 31.700 -1.087 0.000 0.779 47 F N -0.944 118.794 119.950 -0.355 0.000 2.639 47 F HA 0.288 4.816 4.527 0.001 0.000 0.302 47 F C 1.601 177.139 175.800 -0.437 0.000 1.097 47 F CA -0.440 57.327 58.000 -0.388 0.000 1.294 47 F CB 0.070 38.846 39.000 -0.373 0.000 1.027 47 F HN -0.295 nan 8.300 nan 0.000 0.550 48 R N 1.912 122.224 120.500 -0.312 0.000 3.657 48 R HA 0.165 4.506 4.340 0.001 0.000 0.220 48 R C -0.760 175.062 176.300 -0.796 0.000 1.548 48 R CA 0.008 55.840 56.100 -0.447 0.000 1.465 48 R CB -0.643 29.489 30.300 -0.280 0.000 1.330 48 R HN 0.083 nan 8.270 nan 0.000 0.707 49 N N 2.065 120.258 118.700 -0.844 0.000 2.370 49 N HA 0.265 5.006 4.740 0.001 0.000 0.303 49 N C -1.283 173.707 175.510 -0.866 0.000 1.103 49 N CA -0.326 52.193 53.050 -0.886 0.000 0.848 49 N CB 1.420 39.399 38.487 -0.848 0.000 1.235 49 N HN 0.118 nan 8.380 nan 0.000 0.496 50 F N 1.309 121.198 119.950 -0.102 0.000 2.347 50 F HA 0.379 4.907 4.527 0.001 0.000 0.366 50 F C 0.710 176.378 175.800 -0.220 0.000 1.107 50 F CA -0.987 56.911 58.000 -0.170 0.000 1.058 50 F CB 0.596 39.456 39.000 -0.234 0.000 1.236 50 F HN 0.286 nan 8.300 nan 0.000 0.456 51 I N 3.464 123.876 120.570 -0.263 0.000 2.813 51 I HA 0.011 4.181 4.170 0.001 0.000 0.287 51 I C 0.812 176.503 176.117 -0.709 0.000 1.196 51 I CA 0.812 61.615 61.300 -0.828 0.000 1.421 51 I CB 0.664 37.866 38.000 -1.330 0.000 1.365 51 I HN 0.628 nan 8.210 nan 0.000 0.591 52 Q N 3.829 123.156 119.800 -0.788 0.000 2.586 52 Q HA 0.283 4.623 4.340 0.001 0.000 0.243 52 Q C -0.136 175.603 176.000 -0.434 0.000 0.846 52 Q CA 0.270 55.695 55.803 -0.630 0.000 0.959 52 Q CB 0.171 28.476 28.738 -0.721 0.000 1.227 52 Q HN 0.745 nan 8.270 nan 0.000 0.611 53 N N -0.424 118.083 118.700 -0.321 0.000 2.331 53 N HA 0.501 5.242 4.740 0.001 0.000 0.280 53 N C -1.826 173.620 175.510 -0.107 0.000 1.155 53 N CA -0.300 52.689 53.050 -0.102 0.000 0.822 53 N CB 1.969 40.499 38.487 0.072 0.000 1.619 53 N HN -0.091 nan 8.380 nan 0.000 0.476 54 I N 1.693 122.286 120.570 0.038 0.000 2.468 54 I HA 0.311 4.482 4.170 0.001 0.000 0.285 54 I C -0.738 175.408 176.117 0.049 0.000 1.039 54 I CA -0.483 60.827 61.300 0.016 0.000 1.074 54 I CB 2.124 40.181 38.000 0.095 0.000 1.228 54 I HN 0.388 nan 8.210 nan 0.000 0.436 55 T N 5.458 120.013 114.554 0.002 0.000 2.779 55 T HA 0.252 4.602 4.350 0.001 0.000 0.280 55 T C -0.462 174.231 174.700 -0.012 0.000 0.987 55 T CA -0.371 61.734 62.100 0.008 0.000 0.966 55 T CB 2.178 71.050 68.868 0.007 0.000 0.933 55 T HN 0.275 nan 8.240 nan 0.000 0.442 56 V N 4.228 124.145 119.914 0.005 0.000 2.389 56 V HA 0.378 4.498 4.120 0.001 0.000 0.264 56 V C -0.198 175.902 176.094 0.010 0.000 1.049 56 V CA -0.183 62.119 62.300 0.004 0.000 0.932 56 V CB 0.716 32.554 31.823 0.026 0.000 1.011 56 V HN 0.750 nan 8.190 nan 0.000 0.475 57 E N 4.492 124.693 120.200 0.001 0.000 2.141 57 E HA 0.353 4.704 4.350 0.001 0.000 0.259 57 E C 0.180 176.801 176.600 0.035 0.000 0.883 57 E CA -0.130 56.277 56.400 0.012 0.000 0.744 57 E CB 1.328 31.026 29.700 -0.003 0.000 1.150 57 E HN 0.884 nan 8.360 nan 0.000 0.420 58 S N 2.931 118.659 115.700 0.046 0.000 3.614 58 S HA -0.226 4.245 4.470 0.001 0.000 0.360 58 S C 0.981 175.631 174.600 0.084 0.000 1.023 58 S CA 1.211 59.448 58.200 0.063 0.000 1.114 58 S CB -1.567 61.675 63.200 0.071 0.000 0.907 58 S HN 0.998 nan 8.310 nan 0.000 0.470 59 G N -0.063 108.790 108.800 0.087 0.000 2.205 59 G HA2 -0.322 3.638 3.960 0.001 0.000 0.261 59 G HA3 -0.322 3.638 3.960 0.001 0.000 0.261 59 G C -0.142 174.876 174.900 0.197 0.000 0.980 59 G CA 0.265 45.443 45.100 0.130 0.000 0.632 59 G HN 0.649 nan 8.290 nan 0.000 0.533 60 N N 0.032 118.802 118.700 0.116 0.000 2.489 60 N HA 0.607 5.348 4.740 0.001 0.000 0.284 60 N C -0.012 175.458 175.510 -0.067 0.000 1.158 60 N CA -0.331 52.747 53.050 0.047 0.000 0.965 60 N CB 1.217 39.637 38.487 -0.111 0.000 1.195 60 N HN 0.213 nan 8.380 nan 0.000 0.506 61 L N 1.742 122.840 121.223 -0.208 0.000 2.277 61 L HA 0.351 4.691 4.340 0.001 0.000 0.284 61 L C 0.042 176.777 176.870 -0.226 0.000 1.028 61 L CA -0.431 54.252 54.840 -0.262 0.000 0.835 61 L CB 0.367 42.137 42.059 -0.483 0.000 1.215 61 L HN 0.282 nan 8.230 nan 0.000 0.425 62 N N 2.659 121.274 118.700 -0.141 0.000 2.415 62 N HA 0.304 5.044 4.740 0.001 0.000 0.246 62 N C 0.120 175.595 175.510 -0.059 0.000 1.078 62 N CA -0.321 52.680 53.050 -0.081 0.000 0.942 62 N CB 1.333 39.800 38.487 -0.033 0.000 1.140 62 N HN 0.697 nan 8.380 nan 0.000 0.501 63 G N 1.503 110.274 108.800 -0.048 0.000 2.356 63 G HA2 0.426 4.386 3.960 0.001 0.000 0.322 63 G HA3 0.426 4.386 3.960 0.001 0.000 0.322 63 G C -1.267 173.569 174.900 -0.108 0.000 1.125 63 G CA -0.323 44.669 45.100 -0.179 0.000 0.885 63 G HN 0.433 nan 8.290 nan 0.000 0.467 64 F N 3.506 123.137 119.950 -0.531 0.000 2.427 64 F HA 0.782 5.309 4.527 0.001 0.000 0.348 64 F C -1.553 173.840 175.800 -0.678 0.000 1.125 64 F CA -2.495 55.158 58.000 -0.579 0.000 0.989 64 F CB 0.758 39.477 39.000 -0.468 0.000 1.165 64 F HN 0.285 nan 8.300 nan 0.000 0.442 65 F N 4.931 124.402 119.950 -0.799 0.000 2.639 65 F HA 0.718 5.246 4.527 0.001 0.000 0.339 65 F C -0.792 174.556 175.800 -0.752 0.000 1.071 65 F CA -1.148 56.398 58.000 -0.756 0.000 0.994 65 F CB 1.472 40.171 39.000 -0.500 0.000 1.341 65 F HN 0.226 nan 8.300 nan 0.000 0.498 66 L N 0.348 121.429 121.223 -0.237 0.000 2.341 66 L HA 0.778 5.119 4.340 0.001 0.000 0.267 66 L C -0.491 176.395 176.870 0.026 0.000 1.009 66 L CA -0.527 54.251 54.840 -0.103 0.000 0.819 66 L CB 2.464 44.498 42.059 -0.042 0.000 1.323 66 L HN 0.676 nan 8.230 nan 0.000 0.425 67 T N 1.133 115.707 114.554 0.033 0.000 2.889 67 T HA 0.345 4.696 4.350 0.001 0.000 0.315 67 T C -1.341 173.398 174.700 0.066 0.000 1.291 67 T CA -0.651 61.452 62.100 0.005 0.000 1.028 67 T CB 1.866 70.649 68.868 -0.143 0.000 1.235 67 T HN 0.619 nan 8.240 nan 0.000 0.491 68 R N 1.729 122.283 120.500 0.090 0.000 2.229 68 R HA 0.714 5.055 4.340 0.001 0.000 0.328 68 R C -0.819 175.498 176.300 0.029 0.000 1.009 68 R CA -0.454 55.691 56.100 0.076 0.000 0.864 68 R CB 0.398 30.764 30.300 0.110 0.000 1.085 68 R HN 0.648 nan 8.270 nan 0.000 0.453 69 K N 3.425 123.840 120.400 0.025 0.000 2.640 69 K HA 0.213 4.533 4.320 0.001 0.000 0.245 69 K C -0.262 176.348 176.600 0.018 0.000 0.962 69 K CA -0.634 55.661 56.287 0.013 0.000 0.896 69 K CB 0.954 33.460 32.500 0.011 0.000 1.147 69 K HN 0.816 nan 8.250 nan 0.000 0.445 70 N N 0.935 119.644 118.700 0.015 0.000 2.735 70 N HA -0.180 4.561 4.740 0.001 0.000 0.248 70 N C 0.873 176.394 175.510 0.018 0.000 1.083 70 N CA 2.553 55.612 53.050 0.015 0.000 0.703 70 N CB -1.316 37.181 38.487 0.015 0.000 1.005 70 N HN 2.100 nan 8.380 nan 0.000 0.550 71 G N -3.888 104.924 108.800 0.020 0.000 2.134 71 G HA2 0.133 4.094 3.960 0.001 0.000 0.209 71 G HA3 0.133 4.094 3.960 0.001 0.000 0.209 71 G C -0.064 174.849 174.900 0.022 0.000 0.993 71 G CA 1.074 46.185 45.100 0.019 0.000 0.669 71 G HN 1.189 nan 8.290 nan 0.000 0.519 72 Q N -1.819 117.997 119.800 0.027 0.000 2.648 72 Q HA 0.727 5.067 4.340 0.001 0.000 0.300 72 Q C -0.395 175.629 176.000 0.040 0.000 0.954 72 Q CA 0.037 55.858 55.803 0.030 0.000 0.757 72 Q CB 1.282 30.038 28.738 0.030 0.000 1.482 72 Q HN 1.256 nan 8.270 nan 0.000 0.437 73 c N 1.919 120.544 118.600 0.043 0.000 2.281 73 c HA 0.852 5.423 4.570 0.001 0.000 0.325 73 c C 0.180 174.304 174.090 0.058 0.000 1.282 73 c CA -0.298 56.064 56.329 0.055 0.000 1.640 73 c CB -1.351 41.187 42.510 0.046 0.000 2.288 73 c HN 0.821 nan 8.230 nan 0.000 0.507 74 I N 1.609 122.215 120.570 0.060 0.000 2.689 74 I HA 0.653 4.824 4.170 0.001 0.000 0.299 74 I C -2.980 173.184 176.117 0.079 0.000 1.059 74 I CA -2.680 58.664 61.300 0.073 0.000 1.055 74 I CB 1.774 39.814 38.000 0.066 0.000 1.243 74 I HN 0.250 nan 8.210 nan 0.000 0.425 75 P HA 0.345 nan 4.420 nan 0.000 0.275 75 P C -1.186 176.201 177.300 0.144 0.000 1.228 75 P CA -0.235 62.985 63.100 0.201 0.000 0.786 75 P CB 0.850 32.794 31.700 0.406 0.000 0.927 76 L N 4.187 125.424 121.223 0.024 0.000 2.482 76 L HA 0.482 4.822 4.340 0.001 0.000 0.269 76 L C -1.928 174.968 176.870 0.043 0.000 0.967 76 L CA -0.585 54.283 54.840 0.047 0.000 0.851 76 L CB 0.868 42.868 42.059 -0.099 0.000 1.242 76 L HN 0.223 nan 8.230 nan 0.000 0.404 77 Y N 5.591 126.001 120.300 0.184 0.000 2.335 77 Y HA 0.768 5.319 4.550 0.001 0.000 0.338 77 Y C -0.547 175.418 175.900 0.109 0.000 0.977 77 Y CA -0.629 57.587 58.100 0.192 0.000 1.114 77 Y CB 1.772 40.308 38.460 0.128 0.000 1.182 77 Y HN 0.445 nan 8.280 nan 0.000 0.463 78 L N 2.621 123.990 121.223 0.244 0.000 2.422 78 L HA 0.618 4.959 4.340 0.001 0.000 0.264 78 L C -0.667 176.247 176.870 0.073 0.000 0.984 78 L CA -0.707 54.207 54.840 0.123 0.000 0.819 78 L CB 2.711 44.758 42.059 -0.019 0.000 1.330 78 L HN 0.507 nan 8.230 nan 0.000 0.410 79 T N 1.781 116.331 114.554 -0.007 0.000 2.779 79 T HA 0.605 4.955 4.350 0.001 0.000 0.280 79 T C -0.187 174.354 174.700 -0.266 0.000 0.987 79 T CA -0.442 61.519 62.100 -0.233 0.000 0.966 79 T CB 1.600 70.167 68.868 -0.503 0.000 0.933 79 T HN 0.601 nan 8.240 nan 0.000 0.442 80 A N 3.932 126.599 122.820 -0.255 0.000 2.260 80 A HA 0.691 5.012 4.320 0.001 0.000 0.312 80 A C -0.435 177.110 177.584 -0.065 0.000 1.321 80 A CA -0.530 51.449 52.037 -0.097 0.000 0.928 80 A CB -0.298 18.566 19.000 -0.227 0.000 1.158 80 A HN 0.744 nan 8.150 nan 0.000 0.542 81 F N 2.316 122.386 119.950 0.200 0.000 2.399 81 F HA 0.301 4.828 4.527 0.001 0.000 0.342 81 F C 1.345 177.319 175.800 0.289 0.000 1.106 81 F CA -0.161 57.968 58.000 0.215 0.000 1.196 81 F CB 1.162 40.239 39.000 0.128 0.000 1.163 81 F HN 0.649 nan 8.300 nan 0.000 0.547 82 K N 0.470 121.117 120.400 0.410 0.000 2.286 82 K HA 0.411 4.732 4.320 0.001 0.000 0.256 82 K C -0.024 176.604 176.600 0.047 0.000 0.999 82 K CA -0.357 56.009 56.287 0.132 0.000 0.908 82 K CB 0.428 32.990 32.500 0.104 0.000 0.981 82 K HN 0.759 nan 8.250 nan 0.000 0.500 83 T N -3.616 110.874 114.554 -0.106 0.000 2.645 83 T HA 0.357 4.707 4.350 0.001 0.000 0.273 83 T C 1.311 175.971 174.700 -0.068 0.000 0.960 83 T CA -0.177 61.884 62.100 -0.064 0.000 1.051 83 T CB 0.915 69.729 68.868 -0.090 0.000 1.366 83 T HN 0.619 nan 8.240 nan 0.000 0.536 84 E N -0.452 119.721 120.200 -0.045 0.000 2.333 84 E HA 0.080 4.430 4.350 0.001 0.000 0.198 84 E C 0.589 177.165 176.600 -0.040 0.000 1.007 84 E CA 1.029 57.411 56.400 -0.031 0.000 0.845 84 E CB -0.571 29.119 29.700 -0.016 0.000 0.766 84 E HN 0.757 nan 8.360 nan 0.000 0.507 85 E N -1.347 118.811 120.200 -0.069 0.000 2.248 85 E HA 0.607 4.957 4.350 0.001 0.000 0.267 85 E C -0.718 175.807 176.600 -0.125 0.000 0.877 85 E CA -0.585 55.777 56.400 -0.062 0.000 0.759 85 E CB 2.102 31.791 29.700 -0.018 0.000 1.182 85 E HN 0.412 nan 8.360 nan 0.000 0.418 86 A N 2.574 125.344 122.820 -0.084 0.000 2.555 86 A HA 0.013 4.334 4.320 0.001 0.000 0.233 86 A C 0.635 178.159 177.584 -0.101 0.000 1.060 86 A CA 0.565 52.543 52.037 -0.098 0.000 0.759 86 A CB -0.016 18.979 19.000 -0.007 0.000 0.995 86 A HN 0.961 nan 8.150 nan 0.000 0.506 87 R N -1.437 118.984 120.500 -0.131 0.000 3.977 87 R HA -0.198 4.142 4.340 0.001 0.000 0.428 87 R C 0.338 176.603 176.300 -0.059 0.000 1.079 87 R CA 1.832 57.993 56.100 0.101 0.000 1.269 87 R CB -1.567 28.889 30.300 0.260 0.000 1.856 87 R HN 0.911 nan 8.270 nan 0.000 0.551 88 Q N 0.352 119.866 119.800 -0.477 0.000 2.316 88 Q HA 0.613 4.954 4.340 0.001 0.000 0.264 88 Q C -1.141 174.409 176.000 -0.751 0.000 0.987 88 Q CA -0.516 55.002 55.803 -0.474 0.000 0.852 88 Q CB 0.938 29.476 28.738 -0.335 0.000 1.287 88 Q HN 0.038 nan 8.270 nan 0.000 0.448 89 F N 1.392 121.245 119.950 -0.162 0.000 2.640 89 F HA 0.565 5.093 4.527 0.001 0.000 0.324 89 F C -0.546 175.230 175.800 -0.041 0.000 1.077 89 F CA -1.080 56.888 58.000 -0.053 0.000 0.965 89 F CB 1.450 40.439 39.000 -0.019 0.000 1.351 89 F HN 0.346 nan 8.300 nan 0.000 0.487 90 K N 1.506 122.070 120.400 0.274 0.000 2.345 90 K HA 0.762 5.082 4.320 0.001 0.000 0.255 90 K C -2.190 174.595 176.600 0.308 0.000 0.934 90 K CA -0.534 55.893 56.287 0.233 0.000 0.801 90 K CB 1.709 34.324 32.500 0.192 0.000 1.137 90 K HN 0.603 nan 8.250 nan 0.000 0.424 91 L N 3.347 124.742 121.223 0.287 0.000 2.436 91 L HA 0.543 4.883 4.340 0.001 0.000 0.268 91 L C -1.607 175.461 176.870 0.331 0.000 0.974 91 L CA -0.175 54.857 54.840 0.320 0.000 0.826 91 L CB 2.133 44.376 42.059 0.307 0.000 1.291 91 L HN 0.807 nan 8.230 nan 0.000 0.406 92 N N 4.668 123.558 118.700 0.316 0.000 2.485 92 N HA 0.473 5.214 4.740 0.001 0.000 0.243 92 N C -1.978 173.735 175.510 0.338 0.000 0.987 92 N CA -0.362 52.856 53.050 0.279 0.000 0.940 92 N CB 0.882 39.495 38.487 0.209 0.000 1.122 92 N HN 0.559 nan 8.380 nan 0.000 0.509 93 Y N 2.356 122.760 120.300 0.174 0.000 2.409 93 Y HA 0.079 4.629 4.550 0.001 0.000 0.321 93 Y C -0.784 175.240 175.900 0.208 0.000 1.209 93 Y CA -0.872 57.298 58.100 0.116 0.000 1.086 93 Y CB 0.261 38.726 38.460 0.008 0.000 1.320 93 Y HN 0.559 nan 8.280 nan 0.000 0.440 94 Y N 4.684 124.624 120.300 -0.599 0.000 3.396 94 Y HA -0.054 4.496 4.550 0.001 0.000 0.214 94 Y C 0.573 176.563 175.900 0.151 0.000 1.203 94 Y CA 2.476 60.371 58.100 -0.343 0.000 1.401 94 Y CB -0.969 37.165 38.460 -0.543 0.000 1.409 94 Y HN 1.650 nan 8.280 nan 0.000 0.594 95 G N -0.873 107.987 108.800 0.099 0.000 2.460 95 G HA2 0.085 4.046 3.960 0.001 0.000 0.207 95 G HA3 0.085 4.046 3.960 0.001 0.000 0.207 95 G C -0.244 174.789 174.900 0.222 0.000 1.170 95 G CA -0.107 45.076 45.100 0.139 0.000 1.151 95 G HN 0.936 nan 8.290 nan 0.000 0.575 96 T N 0.904 115.639 114.554 0.302 0.000 2.924 96 T HA 0.677 5.028 4.350 0.001 0.000 0.291 96 T C -0.926 174.077 174.700 0.506 0.000 1.045 96 T CA -0.338 61.965 62.100 0.339 0.000 1.015 96 T CB 1.155 70.162 68.868 0.232 0.000 1.103 96 T HN 0.761 nan 8.240 nan 0.000 0.496 97 N N 2.734 121.715 118.700 0.468 0.000 2.287 97 N HA 0.285 5.025 4.740 0.001 0.000 0.289 97 N C -1.964 173.782 175.510 0.393 0.000 1.066 97 N CA -0.692 52.656 53.050 0.497 0.000 0.841 97 N CB 2.116 40.933 38.487 0.550 0.000 1.599 97 N HN 0.597 nan 8.380 nan 0.000 0.476 98 D N 1.404 122.063 120.400 0.430 0.000 2.274 98 D HA 0.309 4.950 4.640 0.001 0.000 0.239 98 D C -0.388 175.989 176.300 0.129 0.000 1.104 98 D CA -0.093 54.069 54.000 0.270 0.000 0.840 98 D CB 2.271 43.323 40.800 0.421 0.000 1.100 98 D HN 0.071 nan 8.370 nan 0.000 0.477 99 V N 3.622 123.468 119.914 -0.113 0.000 2.417 99 V HA 0.317 4.438 4.120 0.001 0.000 0.291 99 V C -0.825 175.172 176.094 -0.162 0.000 1.024 99 V CA -0.745 61.428 62.300 -0.212 0.000 0.861 99 V CB 0.850 32.481 31.823 -0.320 0.000 0.985 99 V HN 0.368 nan 8.190 nan 0.000 0.436 100 Y N 3.852 124.245 120.300 0.154 0.000 2.364 100 Y HA 0.544 5.095 4.550 0.001 0.000 0.340 100 Y C -0.434 175.556 175.900 0.149 0.000 0.975 100 Y CA -0.718 57.500 58.100 0.198 0.000 1.089 100 Y CB 1.719 40.277 38.460 0.163 0.000 1.192 100 Y HN 0.677 nan 8.280 nan 0.000 0.454 101 Y N 3.015 123.411 120.300 0.160 0.000 2.342 101 Y HA 0.618 5.169 4.550 0.001 0.000 0.334 101 Y C -0.771 175.044 175.900 -0.142 0.000 1.067 101 Y CA -0.961 57.008 58.100 -0.219 0.000 1.128 101 Y CB 1.020 39.385 38.460 -0.158 0.000 1.200 101 Y HN 0.673 nan 8.280 nan 0.000 0.464 102 E N 2.934 122.507 120.200 -1.045 0.000 2.390 102 E HA 0.584 4.934 4.350 0.001 0.000 0.277 102 E C -1.649 174.412 176.600 -0.899 0.000 0.939 102 E CA -1.151 54.775 56.400 -0.791 0.000 0.769 102 E CB 2.230 31.758 29.700 -0.286 0.000 1.251 102 E HN 0.475 nan 8.360 nan 0.000 0.450 103 S N 0.262 115.593 115.700 -0.615 0.000 2.639 103 S HA 0.109 4.580 4.470 0.001 0.000 0.319 103 S C -0.287 174.128 174.600 -0.309 0.000 0.991 103 S CA -0.427 57.432 58.200 -0.568 0.000 0.858 103 S CB 0.968 63.688 63.200 -0.800 0.000 1.068 103 S HN 0.413 nan 8.310 nan 0.000 0.458 104 S N 2.780 118.415 115.700 -0.109 0.000 2.395 104 S HA 0.097 4.567 4.470 0.001 0.000 0.225 104 S C 0.718 175.300 174.600 -0.029 0.000 1.027 104 S CA 0.801 59.007 58.200 0.010 0.000 0.965 104 S CB -0.163 63.126 63.200 0.149 0.000 0.812 104 S HN 0.582 nan 8.310 nan 0.000 0.482 105 K N 1.657 121.987 120.400 -0.117 0.000 2.562 105 K HA 0.398 4.719 4.320 0.001 0.000 0.206 105 K C -2.684 173.819 176.600 -0.162 0.000 1.033 105 K CA -2.525 53.730 56.287 -0.053 0.000 1.029 105 K CB 1.044 33.608 32.500 0.106 0.000 1.393 105 K HN -0.165 nan 8.250 nan 0.000 0.539 106 P HA -0.159 nan 4.420 nan 0.000 0.222 106 P C 0.116 177.542 177.300 0.210 0.000 1.142 106 P CA 1.172 64.314 63.100 0.070 0.000 0.788 106 P CB 0.174 31.957 31.700 0.137 0.000 0.767 107 N N -1.368 117.415 118.700 0.138 0.000 2.254 107 N HA 0.011 4.751 4.740 0.001 0.000 0.190 107 N C 1.268 176.862 175.510 0.139 0.000 1.107 107 N CA 0.096 53.223 53.050 0.128 0.000 0.869 107 N CB 0.348 38.873 38.487 0.064 0.000 0.983 107 N HN 0.113 nan 8.380 nan 0.000 0.487 108 E N -0.843 119.477 120.200 0.201 0.000 2.290 108 E HA 0.030 4.381 4.350 0.001 0.000 0.199 108 E C -0.643 176.242 176.600 0.474 0.000 0.912 108 E CA 0.377 56.939 56.400 0.270 0.000 0.924 108 E CB 0.605 30.470 29.700 0.274 0.000 0.901 108 E HN 0.318 nan 8.360 nan 0.000 0.487 109 Y N -1.408 119.118 120.300 0.376 0.000 2.656 109 Y HA 0.715 5.266 4.550 0.001 0.000 0.334 109 Y C -1.769 174.236 175.900 0.176 0.000 1.179 109 Y CA -1.561 56.753 58.100 0.356 0.000 1.050 109 Y CB 1.040 39.591 38.460 0.152 0.000 1.308 109 Y HN -0.169 nan 8.280 nan 0.000 0.456 110 A N 2.756 125.570 122.820 -0.010 0.000 2.398 110 A HA 0.670 4.991 4.320 0.001 0.000 0.301 110 A C -1.713 175.721 177.584 -0.250 0.000 1.041 110 A CA -0.981 50.878 52.037 -0.296 0.000 0.711 110 A CB 1.859 20.513 19.000 -0.575 0.000 1.240 110 A HN 0.720 nan 8.150 nan 0.000 0.420 111 K N 2.368 122.546 120.400 -0.369 0.000 2.323 111 K HA 0.657 4.978 4.320 0.001 0.000 0.259 111 K C -1.985 174.326 176.600 -0.483 0.000 0.947 111 K CA -0.330 55.785 56.287 -0.286 0.000 0.819 111 K CB 0.810 33.292 32.500 -0.031 0.000 1.109 111 K HN 0.548 nan 8.250 nan 0.000 0.429 112 F N 4.887 124.723 119.950 -0.190 0.000 2.477 112 F HA 0.450 4.977 4.527 0.001 0.000 0.335 112 F C 0.039 175.883 175.800 0.074 0.000 1.130 112 F CA -0.750 57.214 58.000 -0.059 0.000 0.948 112 F CB 1.417 40.375 39.000 -0.070 0.000 1.154 112 F HN 0.258 nan 8.300 nan 0.000 0.439 113 I N 4.393 125.081 120.570 0.197 0.000 2.339 113 I HA 0.297 4.468 4.170 0.001 0.000 0.290 113 I C -1.027 175.115 176.117 0.041 0.000 0.994 113 I CA -0.512 60.855 61.300 0.113 0.000 1.191 113 I CB 0.857 38.874 38.000 0.028 0.000 1.343 113 I HN 0.346 nan 8.210 nan 0.000 0.458 114 F N 5.807 125.675 119.950 -0.137 0.000 2.427 114 F HA 0.397 4.925 4.527 0.001 0.000 0.346 114 F C -0.387 175.231 175.800 -0.304 0.000 1.120 114 F CA -0.632 57.318 58.000 -0.083 0.000 1.033 114 F CB 0.863 39.854 39.000 -0.015 0.000 1.126 114 F HN 0.258 nan 8.300 nan 0.000 0.462 115 Y N 2.855 123.261 120.300 0.177 0.000 2.491 115 Y HA 0.197 4.748 4.550 0.001 0.000 0.334 115 Y C 0.433 176.241 175.900 -0.153 0.000 0.969 115 Y CA -0.611 57.472 58.100 -0.029 0.000 1.241 115 Y CB 0.676 39.141 38.460 0.008 0.000 1.105 115 Y HN 0.514 nan 8.280 nan 0.000 0.503 116 N N 3.373 122.033 118.700 -0.067 0.000 2.455 116 N HA 0.138 4.878 4.740 0.001 0.000 0.280 116 N C -1.688 173.754 175.510 -0.113 0.000 1.055 116 N CA -0.322 52.761 53.050 0.056 0.000 0.961 116 N CB 0.666 39.256 38.487 0.172 0.000 1.121 116 N HN 0.514 nan 8.380 nan 0.000 0.476 117 Y N 2.242 122.702 120.300 0.267 0.000 2.478 117 Y HA 0.191 4.741 4.550 0.001 0.000 0.329 117 Y C -0.268 175.737 175.900 0.176 0.000 0.967 117 Y CA -0.861 57.355 58.100 0.192 0.000 1.255 117 Y CB 0.442 38.988 38.460 0.143 0.000 1.103 117 Y HN 0.568 nan 8.280 nan 0.000 0.497 118 H N 2.689 121.841 119.070 0.137 0.000 2.638 118 H HA 0.244 4.800 4.556 0.001 0.000 0.303 118 H C -0.342 174.982 175.328 -0.007 0.000 1.034 118 H CA -1.170 54.867 56.048 -0.018 0.000 1.225 118 H CB 0.581 30.268 29.762 -0.124 0.000 1.394 118 H HN 0.680 nan 8.280 nan 0.000 0.477 119 D N 3.944 124.161 120.400 -0.304 0.000 2.740 119 D HA -0.199 4.442 4.640 0.001 0.000 0.231 119 D C 1.256 177.528 176.300 -0.047 0.000 1.194 119 D CA 2.058 55.931 54.000 -0.211 0.000 0.673 119 D CB -1.106 39.509 40.800 -0.309 0.000 0.995 119 D HN 1.117 nan 8.370 nan 0.000 0.411 120 G N 0.635 109.451 108.800 0.027 0.000 2.234 120 G HA2 -0.400 3.560 3.960 0.001 0.000 0.260 120 G HA3 -0.400 3.560 3.960 0.001 0.000 0.260 120 G C 0.436 175.405 174.900 0.115 0.000 0.987 120 G CA 0.706 45.848 45.100 0.071 0.000 0.625 120 G HN 0.748 nan 8.290 nan 0.000 0.532 121 K N 0.517 120.991 120.400 0.122 0.000 2.159 121 K HA 0.628 4.948 4.320 0.001 0.000 0.266 121 K C -0.073 176.612 176.600 0.142 0.000 0.975 121 K CA -0.667 55.698 56.287 0.130 0.000 0.865 121 K CB 1.556 34.129 32.500 0.122 0.000 1.087 121 K HN 0.048 nan 8.250 nan 0.000 0.446 122 V N 3.508 123.483 119.914 0.103 0.000 2.472 122 V HA 0.382 4.503 4.120 0.001 0.000 0.290 122 V C -0.549 175.560 176.094 0.024 0.000 1.037 122 V CA -0.802 61.508 62.300 0.018 0.000 0.908 122 V CB 1.406 33.246 31.823 0.028 0.000 0.985 122 V HN 0.898 nan 8.190 nan 0.000 0.454 123 N N 1.268 119.951 118.700 -0.030 0.000 2.416 123 N HA 0.681 5.422 4.740 0.001 0.000 0.276 123 N C -1.645 173.798 175.510 -0.113 0.000 1.261 123 N CA -0.507 52.513 53.050 -0.050 0.000 0.790 123 N CB 2.684 41.122 38.487 -0.080 0.000 1.554 123 N HN 0.526 nan 8.380 nan 0.000 0.481 124 V N 1.806 121.621 119.914 -0.166 0.000 2.495 124 V HA 0.692 4.812 4.120 0.001 0.000 0.298 124 V C -1.361 174.536 176.094 -0.327 0.000 1.031 124 V CA -0.332 61.802 62.300 -0.277 0.000 0.871 124 V CB 1.407 33.092 31.823 -0.230 0.000 0.988 124 V HN 0.400 nan 8.190 nan 0.000 0.432 125 V N 6.817 126.520 119.914 -0.352 0.000 2.409 125 V HA 0.752 4.872 4.120 0.001 0.000 0.290 125 V C 0.275 176.278 176.094 -0.152 0.000 1.017 125 V CA -0.250 61.837 62.300 -0.355 0.000 0.841 125 V CB 1.405 32.826 31.823 -0.671 0.000 1.003 125 V HN 1.107 nan 8.190 nan 0.000 0.426 126 A N 4.951 127.695 122.820 -0.126 0.000 2.292 126 A HA 0.716 5.036 4.320 0.001 0.000 0.319 126 A C -0.124 177.556 177.584 0.159 0.000 1.206 126 A CA -0.600 51.476 52.037 0.065 0.000 0.835 126 A CB 0.458 19.473 19.000 0.024 0.000 1.164 126 A HN 0.792 nan 8.150 nan 0.000 0.505 127 N N 1.549 120.325 118.700 0.126 0.000 2.342 127 N HA 0.452 5.193 4.740 0.001 0.000 0.293 127 N C -1.763 173.554 175.510 -0.322 0.000 1.026 127 N CA -0.515 52.493 53.050 -0.070 0.000 0.857 127 N CB 2.313 40.717 38.487 -0.139 0.000 1.256 127 N HN 0.499 nan 8.380 nan 0.000 0.484 128 L N 3.725 124.679 121.223 -0.448 0.000 2.319 128 L HA 0.551 4.891 4.340 0.001 0.000 0.281 128 L C -1.393 175.487 176.870 0.016 0.000 1.005 128 L CA -0.374 54.152 54.840 -0.523 0.000 0.828 128 L CB 0.259 41.655 42.059 -1.105 0.000 1.227 128 L HN 0.435 nan 8.230 nan 0.000 0.415 129 F N 3.085 123.013 119.950 -0.037 0.000 2.450 129 F HA 0.752 5.280 4.527 0.001 0.000 0.332 129 F C 0.994 176.952 175.800 0.264 0.000 1.093 129 F CA -0.909 57.129 58.000 0.063 0.000 1.003 129 F CB 2.196 41.119 39.000 -0.129 0.000 1.151 129 F HN 0.602 nan 8.300 nan 0.000 0.474 130 G N 1.469 110.627 108.800 0.595 0.000 2.569 130 G HA2 0.340 4.300 3.960 0.001 0.000 0.300 130 G HA3 0.340 4.300 3.960 0.001 0.000 0.300 130 G C 0.143 175.385 174.900 0.569 0.000 1.269 130 G CA -0.644 44.788 45.100 0.553 0.000 0.959 130 G HN 0.474 nan 8.290 nan 0.000 0.478 131 R N -0.726 119.983 120.500 0.347 0.000 2.148 131 R HA 0.029 4.369 4.340 0.001 0.000 0.227 131 R C 1.427 177.875 176.300 0.247 0.000 1.103 131 R CA 1.285 57.459 56.100 0.124 0.000 0.983 131 R CB -0.549 29.753 30.300 0.005 0.000 0.874 131 R HN 0.724 nan 8.270 nan 0.000 0.451 132 T N -3.359 111.293 114.554 0.164 0.000 2.858 132 T HA 0.346 4.697 4.350 0.001 0.000 0.285 132 T C -2.227 172.320 174.700 -0.254 0.000 1.052 132 T CA -1.752 60.328 62.100 -0.033 0.000 1.009 132 T CB 2.657 71.503 68.868 -0.036 0.000 1.241 132 T HN -0.201 nan 8.240 nan 0.000 0.542 133 P HA 0.022 nan 4.420 nan 0.000 0.228 133 P C 0.018 177.270 177.300 -0.080 0.000 1.151 133 P CA 0.871 63.751 63.100 -0.368 0.000 0.770 133 P CB 0.043 31.536 31.700 -0.346 0.000 0.786 134 N N -0.919 117.753 118.700 -0.046 0.000 2.571 134 N HA 0.514 5.255 4.740 0.001 0.000 0.273 134 N C -1.281 174.248 175.510 0.031 0.000 1.340 134 N CA -0.729 52.323 53.050 0.003 0.000 0.789 134 N CB 1.537 40.018 38.487 -0.010 0.000 1.514 134 N HN -0.186 nan 8.380 nan 0.000 0.499 135 L N 0.221 121.461 121.223 0.029 0.000 2.376 135 L HA 0.458 4.798 4.340 0.001 0.000 0.258 135 L C 0.345 177.223 176.870 0.013 0.000 1.013 135 L CA -0.997 53.864 54.840 0.034 0.000 0.822 135 L CB 1.935 44.008 42.059 0.023 0.000 1.388 135 L HN 0.705 nan 8.230 nan 0.000 0.413 136 S N -0.095 115.614 115.700 0.014 0.000 2.558 136 S HA 0.004 4.475 4.470 0.001 0.000 0.287 136 S C 0.756 175.354 174.600 -0.003 0.000 1.321 136 S CA -0.317 57.888 58.200 0.008 0.000 1.048 136 S CB 0.448 63.656 63.200 0.013 0.000 0.844 136 S HN 0.660 nan 8.310 nan 0.000 0.512 137 N N 1.735 120.437 118.700 0.004 0.000 2.223 137 N HA -0.146 4.594 4.740 0.001 0.000 0.185 137 N C 1.647 177.160 175.510 0.004 0.000 1.016 137 N CA 1.539 54.594 53.050 0.007 0.000 0.863 137 N CB -0.551 37.942 38.487 0.011 0.000 0.983 137 N HN 0.934 nan 8.380 nan 0.000 0.429 138 E N 0.991 121.190 120.200 -0.001 0.000 2.031 138 E HA -0.117 4.234 4.350 0.001 0.000 0.193 138 E C 1.997 178.582 176.600 -0.025 0.000 0.994 138 E CA 0.874 57.272 56.400 -0.004 0.000 0.800 138 E CB -0.081 29.619 29.700 0.000 0.000 0.752 138 E HN 0.258 nan 8.360 nan 0.000 0.447 139 I N 0.784 121.317 120.570 -0.062 0.000 2.163 139 I HA -0.294 3.877 4.170 0.001 0.000 0.243 139 I C 2.482 178.544 176.117 -0.092 0.000 1.085 139 I CA 1.414 62.621 61.300 -0.154 0.000 1.347 139 I CB -0.220 37.622 38.000 -0.263 0.000 1.044 139 I HN 0.088 nan 8.210 nan 0.000 0.408 140 K N 0.646 121.021 120.400 -0.042 0.000 2.097 140 K HA -0.218 4.103 4.320 0.001 0.000 0.206 140 K C 2.163 178.820 176.600 0.095 0.000 1.049 140 K CA 1.248 57.551 56.287 0.027 0.000 0.933 140 K CB -0.150 32.360 32.500 0.017 0.000 0.717 140 K HN 0.204 nan 8.250 nan 0.000 0.442 141 K N 0.978 121.409 120.400 0.052 0.000 2.025 141 K HA -0.178 4.142 4.320 0.001 0.000 0.207 141 K C 2.306 178.942 176.600 0.059 0.000 1.049 141 K CA 1.223 57.542 56.287 0.054 0.000 0.933 141 K CB 0.047 32.566 32.500 0.031 0.000 0.714 141 K HN -0.147 nan 8.250 nan 0.000 0.438 142 R N 0.382 120.910 120.500 0.047 0.000 2.081 142 R HA -0.129 4.212 4.340 0.001 0.000 0.235 142 R C 2.003 178.348 176.300 0.074 0.000 1.131 142 R CA 1.566 57.692 56.100 0.042 0.000 0.960 142 R CB -0.997 29.314 30.300 0.019 0.000 0.856 142 R HN 0.312 nan 8.270 nan 0.000 0.436 143 F N 1.334 121.253 119.950 -0.052 0.000 2.095 143 F HA -0.161 4.366 4.527 0.001 0.000 0.298 143 F C 1.739 177.552 175.800 0.022 0.000 1.104 143 F CA 2.106 60.083 58.000 -0.038 0.000 1.232 143 F CB -0.227 38.723 39.000 -0.083 0.000 0.987 143 F HN 0.155 nan 8.300 nan 0.000 0.475 144 E N -0.190 120.047 120.200 0.062 0.000 2.106 144 E HA -0.186 4.164 4.350 0.001 0.000 0.192 144 E C 2.095 178.713 176.600 0.030 0.000 0.984 144 E CA 1.389 57.795 56.400 0.009 0.000 0.806 144 E CB -0.175 29.585 29.700 0.100 0.000 0.750 144 E HN 0.590 nan 8.360 nan 0.000 0.458 145 E N 0.738 120.953 120.200 0.026 0.000 2.072 145 E HA -0.168 4.183 4.350 0.001 0.000 0.191 145 E C 1.590 178.194 176.600 0.007 0.000 0.985 145 E CA 0.924 57.337 56.400 0.022 0.000 0.801 145 E CB 0.022 29.732 29.700 0.017 0.000 0.750 145 E HN 0.200 nan 8.360 nan 0.000 0.452 146 D N 0.488 120.879 120.400 -0.015 0.000 2.123 146 D HA -0.168 4.472 4.640 0.001 0.000 0.196 146 D C 1.631 177.934 176.300 0.006 0.000 0.992 146 D CA 0.806 54.794 54.000 -0.021 0.000 0.833 146 D CB -0.310 40.466 40.800 -0.040 0.000 0.954 146 D HN 0.068 nan 8.370 nan 0.000 0.455 147 F N 1.002 120.835 119.950 -0.194 0.000 2.102 147 F HA -0.116 4.412 4.527 0.001 0.000 0.298 147 F C 2.392 178.236 175.800 0.072 0.000 1.105 147 F CA 1.260 59.193 58.000 -0.112 0.000 1.239 147 F CB -0.274 38.558 39.000 -0.281 0.000 0.991 147 F HN -0.141 nan 8.300 nan 0.000 0.474 148 M N -0.155 119.481 119.600 0.060 0.000 2.229 148 M HA -0.207 4.274 4.480 0.001 0.000 0.264 148 M C 1.492 177.732 176.300 -0.100 0.000 1.063 148 M CA 1.211 56.497 55.300 -0.024 0.000 1.114 148 M CB -0.609 32.012 32.600 0.035 0.000 1.387 148 M HN 0.071 nan 8.290 nan 0.000 0.420 149 N N 0.724 119.381 118.700 -0.071 0.000 2.519 149 N HA -0.077 4.664 4.740 0.001 0.000 0.186 149 N C 0.791 176.217 175.510 -0.140 0.000 1.062 149 N CA 0.894 53.892 53.050 -0.086 0.000 0.910 149 N CB -0.180 38.276 38.487 -0.051 0.000 0.958 149 N HN 0.382 nan 8.380 nan 0.000 0.445 150 R N -0.462 119.920 120.500 -0.196 0.000 2.515 150 R HA 0.211 4.552 4.340 0.001 0.000 0.294 150 R C 0.707 176.594 176.300 -0.688 0.000 1.021 150 R CA 0.200 56.120 56.100 -0.300 0.000 1.081 150 R CB 0.212 30.444 30.300 -0.113 0.000 1.263 150 R HN 0.085 nan 8.270 nan 0.000 0.557 151 G N 0.615 109.089 108.800 -0.543 0.000 2.143 151 G HA2 -0.297 3.664 3.960 0.001 0.000 0.249 151 G HA3 -0.297 3.664 3.960 0.001 0.000 0.249 151 G C -0.028 174.443 174.900 -0.715 0.000 0.981 151 G CA -0.203 44.542 45.100 -0.591 0.000 0.665 151 G HN 0.266 nan 8.290 nan 0.000 0.528 152 F N 1.209 120.942 119.950 -0.361 0.000 2.397 152 F HA 0.589 5.117 4.527 0.001 0.000 0.331 152 F C 1.309 177.008 175.800 -0.169 0.000 1.090 152 F CA -0.984 56.789 58.000 -0.377 0.000 1.065 152 F CB 0.906 39.329 39.000 -0.961 0.000 1.184 152 F HN 0.231 nan 8.300 nan 0.000 0.499 153 R N 2.442 123.027 120.500 0.141 0.000 2.594 153 R HA 0.270 4.611 4.340 0.001 0.000 0.272 153 R C 1.032 177.440 176.300 0.179 0.000 1.074 153 R CA -0.640 55.530 56.100 0.117 0.000 1.105 153 R CB 0.741 31.097 30.300 0.093 0.000 1.008 153 R HN 0.867 nan 8.270 nan 0.000 0.472 154 R N 1.258 121.834 120.500 0.128 0.000 2.159 154 R HA -0.155 4.185 4.340 0.001 0.000 0.237 154 R C 0.862 177.231 176.300 0.115 0.000 1.131 154 R CA 1.729 57.906 56.100 0.129 0.000 0.982 154 R CB 0.088 30.436 30.300 0.081 0.000 0.868 154 R HN 0.743 nan 8.270 nan 0.000 0.453 155 E N 0.362 120.622 120.200 0.100 0.000 2.333 155 E HA -0.143 4.207 4.350 0.001 0.000 0.198 155 E C 0.675 177.324 176.600 0.083 0.000 1.007 155 E CA 0.815 57.262 56.400 0.077 0.000 0.845 155 E CB -0.229 29.510 29.700 0.064 0.000 0.766 155 E HN 0.412 nan 8.360 nan 0.000 0.507 156 N N 0.178 118.961 118.700 0.138 0.000 2.322 156 N HA 0.143 4.884 4.740 0.001 0.000 0.194 156 N C -0.177 175.337 175.510 0.007 0.000 1.126 156 N CA 0.144 53.270 53.050 0.127 0.000 0.845 156 N CB 0.400 39.045 38.487 0.263 0.000 0.976 156 N HN 0.145 nan 8.380 nan 0.000 0.475 157 I N 1.106 121.678 120.570 0.003 0.000 2.362 157 I HA 0.277 4.448 4.170 0.001 0.000 0.289 157 I C -0.641 175.461 176.117 -0.026 0.000 0.994 157 I CA -0.592 60.648 61.300 -0.100 0.000 1.158 157 I CB 1.554 39.530 38.000 -0.040 0.000 1.315 157 I HN -0.278 nan 8.210 nan 0.000 0.451 158 L N 5.568 126.771 121.223 -0.033 0.000 2.318 158 L HA 0.354 4.695 4.340 0.001 0.000 0.277 158 L C -0.443 176.444 176.870 0.028 0.000 1.008 158 L CA -0.570 54.273 54.840 0.006 0.000 0.846 158 L CB 1.377 43.437 42.059 0.002 0.000 1.220 158 L HN 0.534 nan 8.230 nan 0.000 0.423 159 D N 4.507 124.931 120.400 0.041 0.000 2.352 159 D HA 0.129 4.769 4.640 0.001 0.000 0.245 159 D C 0.965 177.301 176.300 0.060 0.000 1.224 159 D CA -0.255 53.773 54.000 0.047 0.000 0.879 159 D CB 1.104 41.931 40.800 0.045 0.000 1.057 159 D HN 0.577 nan 8.370 nan 0.000 0.491 160 I N 1.099 121.714 120.570 0.075 0.000 3.684 160 I HA -0.002 4.169 4.170 0.001 0.000 0.304 160 I C 1.609 177.817 176.117 0.153 0.000 1.278 160 I CA -0.095 61.276 61.300 0.119 0.000 1.272 160 I CB -0.080 37.988 38.000 0.114 0.000 1.029 160 I HN 0.166 nan 8.210 nan 0.000 0.458 161 S N 2.259 118.020 115.700 0.101 0.000 2.419 161 S HA -0.207 4.263 4.470 0.001 0.000 0.233 161 S C 1.526 176.151 174.600 0.042 0.000 1.016 161 S CA 1.202 59.449 58.200 0.079 0.000 0.974 161 S CB -0.707 62.519 63.200 0.042 0.000 0.786 161 S HN 0.829 nan 8.310 nan 0.000 0.492 162 E N 0.627 120.852 120.200 0.041 0.000 2.368 162 E HA 0.410 4.761 4.350 0.001 0.000 0.188 162 E C -0.509 176.102 176.600 0.019 0.000 1.061 162 E CA -0.350 56.062 56.400 0.020 0.000 0.933 162 E CB 0.175 29.887 29.700 0.020 0.000 1.091 162 E HN 0.332 nan 8.360 nan 0.000 0.458 163 V N 1.991 121.926 119.914 0.035 0.000 2.971 163 V HA 0.106 4.227 4.120 0.001 0.000 0.309 163 V C -0.786 175.285 176.094 -0.038 0.000 1.130 163 V CA -1.202 61.114 62.300 0.027 0.000 0.964 163 V CB 2.208 34.078 31.823 0.079 0.000 1.029 163 V HN 0.338 nan 8.190 nan 0.000 0.427 164 D N 2.843 123.183 120.400 -0.100 0.000 2.304 164 D HA 0.473 5.114 4.640 0.001 0.000 0.250 164 D C -0.550 175.611 176.300 -0.232 0.000 1.107 164 D CA 0.045 53.901 54.000 -0.239 0.000 0.885 164 D CB 1.437 42.140 40.800 -0.161 0.000 1.192 164 D HN 0.830 nan 8.370 nan 0.000 0.436 165 H N -0.927 117.965 119.070 -0.296 0.000 2.933 165 H HA 0.417 4.973 4.556 0.001 0.000 0.310 165 H C -0.261 174.770 175.328 -0.494 0.000 1.351 165 H CA -0.994 54.757 56.048 -0.496 0.000 1.137 165 H CB 0.032 29.174 29.762 -1.033 0.000 1.853 165 H HN 0.427 nan 8.280 nan 0.000 0.539 166 c N 0.000 118.421 118.600 -0.298 0.000 2.653 166 c HA 0.000 4.571 4.570 0.001 0.000 0.325 166 c CA 0.000 56.260 56.329 -0.115 0.000 1.963 166 c CB 0.000 42.560 42.510 0.084 0.000 2.134 166 c HN 0.000 nan 8.230 nan 0.000 0.568