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 2w68_1_B DATA FIRST_RESID 24 DATA SEQUENCE MALFDYNATG DTEFDSPAKQ GWMQDNTNNG SGVLTNADGM PAWLVQGIGG DATA SEQUENCE RAQWTYSLST NQHAQASSFG WRMTTEMKVL SGGMITNYYA NGTQRVLPII DATA SEQUENCE SLDSSGNLVV EFEGQTGRTV LATGTAATEY HKFELVFLPG SNPSASFYFD DATA SEQUENCE GKLIRDNIQP TASKQNMIVW GNGSSNTDGV AAYRDIKFEI QGD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 24 M C 0.000 176.258 176.300 -0.069 0.000 1.140 24 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 24 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 25 A N 2.005 124.789 122.820 -0.060 0.000 2.356 25 A HA 0.833 5.148 4.320 -0.008 0.000 0.310 25 A C -1.373 176.045 177.584 -0.277 0.000 1.075 25 A CA -0.462 51.475 52.037 -0.167 0.000 0.746 25 A CB 1.593 20.565 19.000 -0.046 0.000 1.221 25 A HN 0.285 nan 8.150 nan 0.000 0.443 26 L N 2.595 123.497 121.223 -0.535 0.000 2.376 26 L HA 0.820 5.155 4.340 -0.008 0.000 0.275 26 L C -1.936 174.536 176.870 -0.664 0.000 0.987 26 L CA -0.365 54.232 54.840 -0.405 0.000 0.828 26 L CB 0.792 42.716 42.059 -0.224 0.000 1.249 26 L HN 0.502 nan 8.230 nan 0.000 0.409 27 F N 4.603 124.505 119.950 -0.080 0.000 2.375 27 F HA 0.583 5.104 4.527 -0.010 0.000 0.361 27 F C -0.121 175.642 175.800 -0.062 0.000 1.117 27 F CA -0.622 57.213 58.000 -0.276 0.000 1.037 27 F CB 1.334 39.981 39.000 -0.589 0.000 1.192 27 F HN 0.577 nan 8.300 nan 0.000 0.452 28 D N 1.714 122.200 120.400 0.142 0.000 2.596 28 D HA 0.206 4.841 4.640 -0.008 0.000 0.234 28 D C -1.958 174.668 176.300 0.544 0.000 1.181 28 D CA -0.601 53.596 54.000 0.329 0.000 0.856 28 D CB 2.017 42.864 40.800 0.078 0.000 1.498 28 D HN 0.346 nan 8.370 nan 0.000 0.446 29 Y N 1.408 121.765 120.300 0.095 0.000 2.331 29 Y HA 0.421 4.966 4.550 -0.009 0.000 0.338 29 Y C -0.950 174.785 175.900 -0.276 0.000 0.992 29 Y CA -0.917 57.039 58.100 -0.240 0.000 1.121 29 Y CB 1.151 39.109 38.460 -0.837 0.000 1.184 29 Y HN 0.397 nan 8.280 nan 0.000 0.469 30 N N 4.951 123.187 118.700 -0.773 0.000 2.524 30 N HA 0.417 5.152 4.740 -0.008 0.000 0.261 30 N C -1.352 173.612 175.510 -0.910 0.000 0.998 30 N CA -0.294 52.335 53.050 -0.702 0.000 0.915 30 N CB 1.400 39.673 38.487 -0.356 0.000 1.187 30 N HN 0.843 nan 8.380 nan 0.000 0.507 31 A N 2.736 125.020 122.820 -0.893 0.000 2.491 31 A HA 0.413 4.727 4.320 -0.008 0.000 0.261 31 A C 0.432 177.908 177.584 -0.179 0.000 1.101 31 A CA 0.337 52.073 52.037 -0.501 0.000 0.772 31 A CB 0.055 18.974 19.000 -0.134 0.000 1.043 31 A HN 0.610 nan 8.150 nan 0.000 0.501 32 T N 0.913 115.447 114.554 -0.035 0.000 2.816 32 T HA 0.566 4.911 4.350 -0.008 0.000 0.299 32 T C 1.141 175.906 174.700 0.109 0.000 1.230 32 T CA 0.275 62.397 62.100 0.035 0.000 1.007 32 T CB 1.400 70.297 68.868 0.047 0.000 1.289 32 T HN 0.862 nan 8.240 nan 0.000 0.508 33 G N 0.583 109.437 108.800 0.090 0.000 2.603 33 G HA2 0.138 4.093 3.960 -0.008 0.000 0.214 33 G HA3 0.138 4.093 3.960 -0.008 0.000 0.214 33 G C 0.115 175.068 174.900 0.089 0.000 1.140 33 G CA -0.058 45.097 45.100 0.092 0.000 0.800 33 G HN 0.712 nan 8.290 nan 0.000 0.533 34 D N 0.861 121.315 120.400 0.090 0.000 2.703 34 D HA 0.069 4.704 4.640 -0.008 0.000 0.225 34 D C 1.762 178.072 176.300 0.018 0.000 1.119 34 D CA 0.455 54.486 54.000 0.053 0.000 0.845 34 D CB 0.775 41.625 40.800 0.083 0.000 1.182 34 D HN -0.022 nan 8.370 nan 0.000 0.493 35 T N 1.933 116.471 114.554 -0.027 0.000 2.620 35 T HA -0.290 4.055 4.350 -0.008 0.000 0.267 35 T C 1.634 176.259 174.700 -0.124 0.000 1.044 35 T CA 1.657 63.727 62.100 -0.050 0.000 1.161 35 T CB -0.155 68.673 68.868 -0.066 0.000 0.862 35 T HN 0.532 nan 8.240 nan 0.000 0.438 36 E N -0.562 119.448 120.200 -0.317 0.000 2.268 36 E HA -0.052 4.293 4.350 -0.008 0.000 0.195 36 E C 0.086 176.291 176.600 -0.659 0.000 0.995 36 E CA 0.705 56.707 56.400 -0.664 0.000 0.836 36 E CB 0.121 29.124 29.700 -1.162 0.000 0.763 36 E HN 0.521 nan 8.360 nan 0.000 0.491 37 F N -0.137 119.852 119.950 0.065 0.000 2.777 37 F HA 0.171 4.692 4.527 -0.011 0.000 0.361 37 F C 0.109 175.976 175.800 0.111 0.000 1.254 37 F CA -0.649 57.400 58.000 0.082 0.000 1.181 37 F CB 0.366 39.404 39.000 0.064 0.000 1.082 37 F HN -0.052 nan 8.300 nan 0.000 0.510 38 D N -1.575 118.964 120.400 0.231 0.000 2.349 38 D HA 0.080 4.715 4.640 -0.008 0.000 0.215 38 D C 0.925 177.396 176.300 0.285 0.000 1.016 38 D CA 0.398 54.548 54.000 0.250 0.000 0.870 38 D CB 0.399 41.318 40.800 0.199 0.000 0.917 38 D HN 0.057 nan 8.370 nan 0.000 0.524 39 S N -0.723 115.064 115.700 0.145 0.000 2.568 39 S HA 0.420 4.885 4.470 -0.008 0.000 0.302 39 S C -2.052 172.301 174.600 -0.413 0.000 1.082 39 S CA -1.944 56.145 58.200 -0.184 0.000 1.009 39 S CB 1.644 64.798 63.200 -0.076 0.000 1.069 39 S HN -0.293 nan 8.310 nan 0.000 0.500 40 P HA -0.040 nan 4.420 nan 0.000 0.218 40 P C 1.309 178.290 177.300 -0.532 0.000 1.148 40 P CA 1.554 63.846 63.100 -1.345 0.000 0.822 40 P CB -0.024 30.013 31.700 -2.772 0.000 0.784 41 A N 0.213 122.722 122.820 -0.518 0.000 1.903 41 A HA -0.282 4.033 4.320 -0.008 0.000 0.219 41 A C 2.108 179.754 177.584 0.105 0.000 1.191 41 A CA 2.037 54.104 52.037 0.050 0.000 0.638 41 A CB -1.203 17.902 19.000 0.175 0.000 0.823 41 A HN 0.178 nan 8.150 nan 0.000 0.451 42 K N -0.933 119.527 120.400 0.100 0.000 2.366 42 K HA -0.013 4.302 4.320 -0.008 0.000 0.198 42 K C 1.351 178.132 176.600 0.302 0.000 1.044 42 K CA 0.882 57.286 56.287 0.196 0.000 0.973 42 K CB 0.023 32.645 32.500 0.205 0.000 0.767 42 K HN 0.589 nan 8.250 nan 0.000 0.475 43 Q N -0.698 119.274 119.800 0.287 0.000 2.204 43 Q HA 0.108 4.443 4.340 -0.008 0.000 0.209 43 Q C 0.375 176.611 176.000 0.394 0.000 0.861 43 Q CA 0.156 56.155 55.803 0.326 0.000 0.971 43 Q CB 1.202 30.167 28.738 0.378 0.000 1.095 43 Q HN 0.468 nan 8.270 nan 0.000 0.486 44 G N 0.008 108.982 108.800 0.290 0.000 2.195 44 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.224 44 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.224 44 G C -0.432 174.454 174.900 -0.023 0.000 0.990 44 G CA -0.547 44.638 45.100 0.143 0.000 0.639 44 G HN 0.251 nan 8.290 nan 0.000 0.514 45 W N 1.043 122.425 121.300 0.136 0.000 2.215 45 W HA 0.807 5.467 4.660 -0.000 0.000 0.342 45 W C 0.580 177.211 176.519 0.186 0.000 1.237 45 W CA -0.807 56.639 57.345 0.168 0.000 1.283 45 W CB 0.429 29.990 29.460 0.169 0.000 1.131 45 W HN -0.092 nan 8.180 nan 0.000 0.606 46 M N 2.002 121.799 119.600 0.327 0.000 2.180 46 M HA 0.174 4.649 4.480 -0.008 0.000 0.350 46 M C -0.051 176.241 176.300 -0.013 0.000 1.125 46 M CA -1.122 54.256 55.300 0.130 0.000 1.031 46 M CB 0.921 33.501 32.600 -0.034 0.000 1.623 46 M HN 0.515 nan 8.290 nan 0.000 0.451 47 Q N 1.847 121.483 119.800 -0.273 0.000 2.337 47 Q HA 0.010 4.345 4.340 -0.008 0.000 0.270 47 Q C -0.818 174.841 176.000 -0.569 0.000 1.002 47 Q CA 0.729 55.945 55.803 -0.977 0.000 0.888 47 Q CB 0.585 28.856 28.738 -0.778 0.000 1.222 47 Q HN 0.626 nan 8.270 nan 0.000 0.400 48 D N 3.364 123.386 120.400 -0.630 0.000 2.945 48 D HA 0.206 4.841 4.640 -0.008 0.000 0.340 48 D C -1.146 174.964 176.300 -0.316 0.000 1.240 48 D CA -0.420 53.361 54.000 -0.364 0.000 0.749 48 D CB 0.051 40.685 40.800 -0.276 0.000 1.217 48 D HN 0.421 nan 8.370 nan 0.000 0.514 49 N N -0.029 118.488 118.700 -0.306 0.000 2.434 49 N HA 0.487 5.222 4.740 -0.008 0.000 0.266 49 N C 0.067 175.496 175.510 -0.136 0.000 1.223 49 N CA -0.147 52.775 53.050 -0.213 0.000 0.972 49 N CB 1.236 39.605 38.487 -0.196 0.000 1.207 49 N HN 0.328 nan 8.380 nan 0.000 0.525 50 T N -2.345 112.150 114.554 -0.098 0.000 2.906 50 T HA 0.459 4.804 4.350 -0.008 0.000 0.295 50 T C 0.422 175.091 174.700 -0.051 0.000 1.075 50 T CA -0.766 61.292 62.100 -0.069 0.000 1.005 50 T CB 1.682 70.516 68.868 -0.056 0.000 1.136 50 T HN 0.478 nan 8.240 nan 0.000 0.498 51 N N 2.110 120.786 118.700 -0.040 0.000 1.211 51 N HA -0.296 4.439 4.740 -0.008 0.000 0.135 51 N C 0.794 176.288 175.510 -0.027 0.000 0.603 51 N CA 1.586 54.619 53.050 -0.029 0.000 0.964 51 N CB -1.298 37.175 38.487 -0.023 0.000 1.307 51 N HN 0.790 nan 8.380 nan 0.000 0.501 52 N N 2.166 120.853 118.700 -0.020 0.000 2.515 52 N HA 0.036 4.771 4.740 -0.008 0.000 0.185 52 N C 0.670 176.172 175.510 -0.014 0.000 1.109 52 N CA 0.761 53.803 53.050 -0.014 0.000 0.903 52 N CB -0.309 38.173 38.487 -0.009 0.000 0.969 52 N HN 0.515 nan 8.380 nan 0.000 0.450 53 G N -0.054 108.732 108.800 -0.024 0.000 2.441 53 G HA2 0.310 4.265 3.960 -0.008 0.000 0.243 53 G HA3 0.310 4.265 3.960 -0.008 0.000 0.243 53 G C -0.161 174.728 174.900 -0.018 0.000 1.281 53 G CA 0.110 45.196 45.100 -0.023 0.000 0.854 53 G HN 0.067 nan 8.290 nan 0.000 0.560 54 S N -0.555 115.154 115.700 0.014 0.000 2.843 54 S HA 0.902 5.367 4.470 -0.008 0.000 0.301 54 S C -0.035 174.642 174.600 0.129 0.000 1.206 54 S CA 0.074 58.305 58.200 0.053 0.000 0.875 54 S CB 1.469 64.693 63.200 0.040 0.000 1.248 54 S HN 1.460 nan 8.310 nan 0.000 0.555 55 G N -0.459 108.447 108.800 0.177 0.000 2.649 55 G HA2 0.693 4.648 3.960 -0.008 0.000 0.290 55 G HA3 0.693 4.648 3.960 -0.008 0.000 0.290 55 G C -1.935 172.706 174.900 -0.432 0.000 1.426 55 G CA -0.267 44.867 45.100 0.056 0.000 0.794 55 G HN 1.130 nan 8.290 nan 0.000 0.483 56 V N -0.349 118.775 119.914 -1.317 0.000 3.036 56 V HA 0.479 4.594 4.120 -0.008 0.000 0.280 56 V C -1.496 173.997 176.094 -1.002 0.000 1.497 56 V CA -0.715 60.989 62.300 -0.993 0.000 0.982 56 V CB 1.899 33.505 31.823 -0.363 0.000 1.171 56 V HN 1.024 nan 8.190 nan 0.000 0.444 57 L N 5.220 126.164 121.223 -0.466 0.000 2.380 57 L HA 0.817 5.152 4.340 -0.008 0.000 0.273 57 L C 0.400 177.252 176.870 -0.030 0.000 1.138 57 L CA 1.566 56.378 54.840 -0.046 0.000 0.832 57 L CB 1.437 43.634 42.059 0.230 0.000 1.124 57 L HN 1.046 nan 8.230 nan 0.000 0.454 58 T N 0.801 115.371 114.554 0.027 0.000 2.865 58 T HA 0.486 4.831 4.350 -0.008 0.000 0.294 58 T C -0.088 174.652 174.700 0.067 0.000 1.119 58 T CA -0.677 61.442 62.100 0.032 0.000 1.007 58 T CB 1.283 70.158 68.868 0.011 0.000 1.225 58 T HN 0.565 nan 8.240 nan 0.000 0.515 59 N N -0.321 118.412 118.700 0.055 0.000 2.365 59 N HA 0.489 5.224 4.740 -0.008 0.000 0.257 59 N C 1.515 177.059 175.510 0.057 0.000 1.287 59 N CA 0.196 53.279 53.050 0.056 0.000 0.882 59 N CB 0.611 39.123 38.487 0.041 0.000 1.250 59 N HN 0.749 nan 8.380 nan 0.000 0.507 60 A N 0.561 123.424 122.820 0.071 0.000 1.881 60 A HA -0.213 4.101 4.320 -0.008 0.000 0.219 60 A C 0.834 178.460 177.584 0.070 0.000 1.215 60 A CA 1.705 53.782 52.037 0.068 0.000 0.648 60 A CB -0.291 18.755 19.000 0.075 0.000 0.832 60 A HN 0.211 nan 8.150 nan 0.000 0.455 61 D N -0.996 119.464 120.400 0.101 0.000 3.134 61 D HA 0.406 5.041 4.640 -0.008 0.000 0.248 61 D C 1.329 177.651 176.300 0.038 0.000 1.273 61 D CA 0.898 54.948 54.000 0.083 0.000 0.904 61 D CB -0.473 40.413 40.800 0.144 0.000 1.089 61 D HN 0.567 nan 8.370 nan 0.000 0.478 62 G N 0.584 109.403 108.800 0.031 0.000 2.485 62 G HA2 -0.381 3.574 3.960 -0.008 0.000 0.255 62 G HA3 -0.381 3.574 3.960 -0.008 0.000 0.255 62 G C 0.440 175.346 174.900 0.010 0.000 0.992 62 G CA 0.703 45.813 45.100 0.016 0.000 0.643 62 G HN 0.298 nan 8.290 nan 0.000 0.565 63 M N 1.391 120.993 119.600 0.002 0.000 2.264 63 M HA 0.504 4.978 4.480 -0.008 0.000 0.352 63 M C -2.336 173.966 176.300 0.003 0.000 1.173 63 M CA -3.474 51.811 55.300 -0.025 0.000 1.075 63 M CB 1.145 33.691 32.600 -0.089 0.000 1.621 63 M HN -0.169 nan 8.290 nan 0.000 0.457 64 P HA 0.402 nan 4.420 nan 0.000 0.268 64 P C -1.300 176.042 177.300 0.070 0.000 1.204 64 P CA -0.159 62.971 63.100 0.050 0.000 0.768 64 P CB 0.572 32.295 31.700 0.039 0.000 0.842 65 A N 3.214 126.129 122.820 0.159 0.000 2.547 65 A HA 0.490 4.805 4.320 -0.008 0.000 0.297 65 A C -1.870 175.936 177.584 0.370 0.000 1.056 65 A CA -0.647 51.545 52.037 0.257 0.000 0.688 65 A CB 1.236 20.419 19.000 0.306 0.000 1.282 65 A HN 0.599 nan 8.150 nan 0.000 0.400 66 W N 3.968 125.469 121.300 0.335 0.000 2.338 66 W HA 0.556 5.246 4.660 0.049 0.000 0.307 66 W C -1.846 174.912 176.519 0.398 0.000 1.167 66 W CA -0.641 56.918 57.345 0.358 0.000 1.208 66 W CB 1.386 31.078 29.460 0.388 0.000 1.228 66 W HN 0.614 nan 8.180 nan 0.000 0.499 67 L N 7.715 128.795 121.223 -0.239 0.000 2.261 67 L HA 0.299 4.634 4.340 -0.008 0.000 0.289 67 L C -0.711 176.128 176.870 -0.052 0.000 1.059 67 L CA -0.218 54.586 54.840 -0.061 0.000 0.816 67 L CB 1.134 43.113 42.059 -0.134 0.000 1.191 67 L HN 0.150 nan 8.230 nan 0.000 0.431 68 V N 5.513 125.637 119.914 0.351 0.000 2.406 68 V HA 0.381 4.496 4.120 -0.008 0.000 0.272 68 V C -0.426 175.803 176.094 0.225 0.000 1.043 68 V CA -0.460 62.088 62.300 0.413 0.000 0.915 68 V CB 1.354 33.528 31.823 0.586 0.000 0.988 68 V HN 0.876 nan 8.190 nan 0.000 0.466 69 Q N 3.526 123.409 119.800 0.138 0.000 2.363 69 Q HA 0.626 4.961 4.340 -0.008 0.000 0.265 69 Q C -0.011 176.025 176.000 0.061 0.000 1.032 69 Q CA -0.398 55.453 55.803 0.080 0.000 0.746 69 Q CB 1.471 30.229 28.738 0.032 0.000 1.237 69 Q HN 0.608 nan 8.270 nan 0.000 0.475 70 G N 3.275 112.112 108.800 0.061 0.000 4.403 70 G HA2 0.482 4.437 3.960 -0.008 0.000 0.297 70 G HA3 0.482 4.437 3.960 -0.008 0.000 0.297 70 G C -0.788 174.126 174.900 0.024 0.000 1.325 70 G CA -0.391 44.731 45.100 0.036 0.000 1.378 70 G HN 0.559 nan 8.290 nan 0.000 0.595 71 I N 0.942 121.523 120.570 0.017 0.000 2.325 71 I HA 0.447 4.612 4.170 -0.008 0.000 0.291 71 I C 1.242 177.360 176.117 0.003 0.000 1.019 71 I CA -0.110 61.196 61.300 0.010 0.000 1.302 71 I CB 1.579 39.585 38.000 0.009 0.000 1.401 71 I HN 0.355 nan 8.210 nan 0.000 0.485 72 G N 4.002 112.802 108.800 0.000 0.000 2.350 72 G HA2 0.156 4.111 3.960 -0.008 0.000 0.298 72 G HA3 0.156 4.111 3.960 -0.008 0.000 0.298 72 G C 0.269 175.163 174.900 -0.010 0.000 1.037 72 G CA 0.131 45.229 45.100 -0.005 0.000 1.074 72 G HN 1.401 nan 8.290 nan 0.000 0.511 73 G N -1.531 107.262 108.800 -0.011 0.000 2.376 73 G HA2 0.565 4.520 3.960 -0.008 0.000 0.302 73 G HA3 0.565 4.520 3.960 -0.008 0.000 0.302 73 G C -0.422 174.464 174.900 -0.024 0.000 1.586 73 G CA -0.101 44.986 45.100 -0.022 0.000 0.907 73 G HN 0.765 nan 8.290 nan 0.000 0.655 74 R N 0.027 120.505 120.500 -0.038 0.000 2.623 74 R HA 0.522 4.857 4.340 -0.008 0.000 0.271 74 R C 0.123 176.377 176.300 -0.076 0.000 1.043 74 R CA 0.767 56.837 56.100 -0.050 0.000 1.083 74 R CB 0.460 30.720 30.300 -0.065 0.000 0.974 74 R HN 1.259 nan 8.270 nan 0.000 0.436 75 A N 5.289 128.064 122.820 -0.075 0.000 2.446 75 A HA 0.328 4.643 4.320 -0.008 0.000 0.282 75 A C -1.304 176.163 177.584 -0.194 0.000 1.102 75 A CA -0.667 51.292 52.037 -0.130 0.000 0.737 75 A CB 1.196 20.180 19.000 -0.028 0.000 1.212 75 A HN 0.819 nan 8.150 nan 0.000 0.434 76 Q N 1.423 120.968 119.800 -0.424 0.000 2.575 76 Q HA 0.652 4.987 4.340 -0.008 0.000 0.290 76 Q C -2.085 173.371 176.000 -0.907 0.000 0.963 76 Q CA -0.778 54.717 55.803 -0.513 0.000 0.783 76 Q CB 1.344 29.927 28.738 -0.258 0.000 1.467 76 Q HN 0.621 nan 8.270 nan 0.000 0.402 77 W N 1.111 121.926 121.300 -0.809 0.000 2.736 77 W HA 0.622 5.266 4.660 -0.028 0.000 0.335 77 W C -0.659 175.686 176.519 -0.291 0.000 1.059 77 W CA -0.386 56.510 57.345 -0.748 0.000 1.226 77 W CB 2.551 31.071 29.460 -1.566 0.000 1.416 77 W HN 0.741 nan 8.180 nan 0.000 0.505 78 T N -0.497 114.217 114.554 0.267 0.000 2.900 78 T HA 0.618 4.963 4.350 -0.008 0.000 0.295 78 T C -1.772 173.030 174.700 0.169 0.000 1.044 78 T CA -0.695 61.533 62.100 0.214 0.000 0.995 78 T CB 1.977 70.835 68.868 -0.017 0.000 1.072 78 T HN 0.346 nan 8.240 nan 0.000 0.473 79 Y N 0.697 120.865 120.300 -0.219 0.000 2.425 79 Y HA 0.614 5.157 4.550 -0.011 0.000 0.344 79 Y C -0.476 175.171 175.900 -0.422 0.000 0.969 79 Y CA -0.577 57.179 58.100 -0.574 0.000 1.052 79 Y CB 2.515 40.268 38.460 -1.179 0.000 1.215 79 Y HN 0.857 nan 8.280 nan 0.000 0.451 80 S N 5.655 121.047 115.700 -0.512 0.000 2.442 80 S HA 0.544 5.008 4.470 -0.008 0.000 0.297 80 S C -0.693 173.728 174.600 -0.300 0.000 1.131 80 S CA -0.678 57.333 58.200 -0.315 0.000 1.092 80 S CB 0.364 63.398 63.200 -0.278 0.000 0.998 80 S HN 0.519 nan 8.310 nan 0.000 0.478 81 L N 2.759 123.777 121.223 -0.342 0.000 2.399 81 L HA 0.424 4.759 4.340 -0.008 0.000 0.266 81 L C 1.022 177.724 176.870 -0.280 0.000 1.114 81 L CA -0.621 53.919 54.840 -0.500 0.000 0.804 81 L CB 1.152 42.648 42.059 -0.937 0.000 1.146 81 L HN 0.698 nan 8.230 nan 0.000 0.451 82 S N 0.093 115.681 115.700 -0.187 0.000 2.600 82 S HA 0.042 4.507 4.470 -0.008 0.000 0.265 82 S C 1.114 175.730 174.600 0.027 0.000 1.325 82 S CA -0.287 57.885 58.200 -0.047 0.000 1.002 82 S CB 1.225 64.425 63.200 0.001 0.000 0.921 82 S HN 0.681 nan 8.310 nan 0.000 0.554 83 T N 2.348 116.953 114.554 0.084 0.000 2.620 83 T HA -0.236 4.109 4.350 -0.008 0.000 0.267 83 T C 1.654 176.422 174.700 0.114 0.000 1.044 83 T CA 2.582 64.752 62.100 0.117 0.000 1.161 83 T CB -1.049 67.860 68.868 0.068 0.000 0.862 83 T HN 0.800 nan 8.240 nan 0.000 0.438 84 N N 0.044 118.792 118.700 0.081 0.000 2.244 84 N HA -0.062 4.673 4.740 -0.008 0.000 0.183 84 N C 2.151 177.720 175.510 0.099 0.000 1.016 84 N CA 0.715 53.819 53.050 0.090 0.000 0.866 84 N CB -0.067 38.472 38.487 0.087 0.000 0.980 84 N HN 0.475 nan 8.380 nan 0.000 0.430 85 Q N -0.235 119.597 119.800 0.054 0.000 2.079 85 Q HA -0.113 4.222 4.340 -0.008 0.000 0.200 85 Q C 1.578 177.588 176.000 0.017 0.000 0.974 85 Q CA 1.005 56.818 55.803 0.017 0.000 0.840 85 Q CB 0.051 28.712 28.738 -0.128 0.000 0.898 85 Q HN 0.513 nan 8.270 nan 0.000 0.430 86 H N -0.435 118.670 119.070 0.059 0.000 2.353 86 H HA -0.047 4.504 4.556 -0.009 0.000 0.300 86 H C 1.983 177.384 175.328 0.121 0.000 1.090 86 H CA 1.501 57.612 56.048 0.106 0.000 1.327 86 H CB -0.090 29.715 29.762 0.071 0.000 1.383 86 H HN 0.332 nan 8.280 nan 0.000 0.508 87 A N 0.952 123.897 122.820 0.208 0.000 1.930 87 A HA -0.175 4.140 4.320 -0.008 0.000 0.217 87 A C 2.410 180.038 177.584 0.074 0.000 1.175 87 A CA 1.369 53.479 52.037 0.120 0.000 0.627 87 A CB -0.391 18.655 19.000 0.077 0.000 0.815 87 A HN 0.425 nan 8.150 nan 0.000 0.443 88 Q N -0.450 119.418 119.800 0.113 0.000 2.084 88 Q HA -0.076 4.259 4.340 -0.008 0.000 0.202 88 Q C 2.425 178.550 176.000 0.208 0.000 0.978 88 Q CA 1.449 57.335 55.803 0.138 0.000 0.844 88 Q CB -0.448 28.460 28.738 0.283 0.000 0.898 88 Q HN 0.667 nan 8.270 nan 0.000 0.426 89 A N 0.489 123.476 122.820 0.278 0.000 1.917 89 A HA -0.245 4.070 4.320 -0.008 0.000 0.219 89 A C 2.250 180.149 177.584 0.526 0.000 1.182 89 A CA 2.043 54.340 52.037 0.434 0.000 0.633 89 A CB -0.653 18.562 19.000 0.359 0.000 0.819 89 A HN 0.280 nan 8.150 nan 0.000 0.448 90 S N -0.453 115.471 115.700 0.374 0.000 2.406 90 S HA -0.054 4.411 4.470 -0.008 0.000 0.228 90 S C 2.258 176.969 174.600 0.185 0.000 1.020 90 S CA 1.219 59.636 58.200 0.362 0.000 0.965 90 S CB -0.165 63.179 63.200 0.241 0.000 0.798 90 S HN 0.624 nan 8.310 nan 0.000 0.488 91 S N 0.678 116.339 115.700 -0.065 0.000 2.377 91 S HA 0.124 4.589 4.470 -0.008 0.000 0.223 91 S C 0.998 175.416 174.600 -0.304 0.000 1.030 91 S CA 0.942 58.908 58.200 -0.391 0.000 0.970 91 S CB -0.155 62.441 63.200 -1.007 0.000 0.830 91 S HN 0.512 nan 8.310 nan 0.000 0.473 92 F N 0.725 120.786 119.950 0.184 0.000 2.706 92 F HA 0.456 4.977 4.527 -0.009 0.000 0.308 92 F C 1.322 177.210 175.800 0.146 0.000 1.095 92 F CA 0.020 58.102 58.000 0.136 0.000 1.244 92 F CB -0.246 38.822 39.000 0.113 0.000 1.063 92 F HN 0.260 nan 8.300 nan 0.000 0.582 93 G N 0.230 109.271 108.800 0.400 0.000 2.707 93 G HA2 -0.024 3.930 3.960 -0.008 0.000 0.686 93 G HA3 -0.024 3.930 3.960 -0.008 0.000 0.686 93 G C -0.991 174.114 174.900 0.341 0.000 1.315 93 G CA -0.675 44.618 45.100 0.322 0.000 0.832 93 G HN 0.418 nan 8.290 nan 0.000 0.573 94 W N -0.580 120.844 121.300 0.207 0.000 3.074 94 W HA 0.816 5.471 4.660 -0.009 0.000 0.332 94 W C -0.906 175.591 176.519 -0.038 0.000 1.253 94 W CA -1.227 56.081 57.345 -0.062 0.000 1.180 94 W CB 1.547 30.813 29.460 -0.324 0.000 1.445 94 W HN 1.032 nan 8.180 nan 0.000 0.573 95 R N 2.391 122.985 120.500 0.156 0.000 2.574 95 R HA 0.620 4.954 4.340 -0.008 0.000 0.288 95 R C -1.660 174.784 176.300 0.239 0.000 1.004 95 R CA -0.804 55.398 56.100 0.171 0.000 0.895 95 R CB 2.467 32.797 30.300 0.050 0.000 1.191 95 R HN 0.712 nan 8.270 nan 0.000 0.444 96 M N 3.832 123.716 119.600 0.474 0.000 2.078 96 M HA 0.341 4.815 4.480 -0.008 0.000 0.320 96 M C -1.441 175.091 176.300 0.387 0.000 0.969 96 M CA -0.201 55.395 55.300 0.493 0.000 0.929 96 M CB 1.987 35.036 32.600 0.748 0.000 1.504 96 M HN 0.542 nan 8.290 nan 0.000 0.419 97 T N 3.494 118.212 114.554 0.273 0.000 2.770 97 T HA 0.499 4.844 4.350 -0.008 0.000 0.283 97 T C -0.661 174.168 174.700 0.216 0.000 0.988 97 T CA -0.308 61.922 62.100 0.216 0.000 0.957 97 T CB 1.280 70.216 68.868 0.112 0.000 0.930 97 T HN 0.638 nan 8.240 nan 0.000 0.443 98 T N 3.410 118.136 114.554 0.287 0.000 2.829 98 T HA 0.404 4.748 4.350 -0.008 0.000 0.280 98 T C -0.512 174.387 174.700 0.332 0.000 0.999 98 T CA -0.700 61.571 62.100 0.285 0.000 0.983 98 T CB 1.675 70.754 68.868 0.352 0.000 0.968 98 T HN 0.539 nan 8.240 nan 0.000 0.446 99 E N 4.217 124.552 120.200 0.225 0.000 2.102 99 E HA 0.549 4.894 4.350 -0.008 0.000 0.263 99 E C -0.633 176.135 176.600 0.280 0.000 0.894 99 E CA -0.499 56.045 56.400 0.240 0.000 0.746 99 E CB 0.567 30.308 29.700 0.069 0.000 1.129 99 E HN 0.689 nan 8.360 nan 0.000 0.416 100 M N 2.262 122.095 119.600 0.388 0.000 2.843 100 M HA 0.553 5.028 4.480 -0.008 0.000 0.273 100 M C -1.696 174.735 176.300 0.218 0.000 1.286 100 M CA -1.079 54.326 55.300 0.174 0.000 0.807 100 M CB 2.202 34.522 32.600 -0.468 0.000 1.684 100 M HN 0.117 nan 8.290 nan 0.000 0.458 101 K N 0.784 121.090 120.400 -0.157 0.000 2.501 101 K HA 0.677 4.992 4.320 -0.008 0.000 0.252 101 K C -1.941 174.573 176.600 -0.145 0.000 0.934 101 K CA -0.818 55.352 56.287 -0.196 0.000 0.797 101 K CB 2.562 34.672 32.500 -0.651 0.000 1.270 101 K HN 0.660 nan 8.250 nan 0.000 0.431 102 V N 5.111 125.014 119.914 -0.019 0.000 2.465 102 V HA 0.165 4.280 4.120 -0.008 0.000 0.279 102 V C 1.249 177.333 176.094 -0.016 0.000 1.045 102 V CA -0.569 61.724 62.300 -0.013 0.000 0.938 102 V CB 0.862 32.706 31.823 0.035 0.000 0.986 102 V HN 0.801 nan 8.190 nan 0.000 0.467 103 L N 3.027 124.241 121.223 -0.015 0.000 2.189 103 L HA 0.240 4.575 4.340 -0.008 0.000 0.199 103 L C 1.060 177.933 176.870 0.004 0.000 1.074 103 L CA 0.987 55.820 54.840 -0.012 0.000 0.783 103 L CB 0.136 42.188 42.059 -0.012 0.000 0.955 103 L HN 0.852 nan 8.230 nan 0.000 0.460 104 S N -1.707 114.001 115.700 0.013 0.000 2.643 104 S HA 0.664 5.129 4.470 -0.008 0.000 0.270 104 S C -0.093 174.518 174.600 0.018 0.000 1.166 104 S CA -0.142 58.066 58.200 0.014 0.000 0.815 104 S CB 1.405 64.611 63.200 0.011 0.000 1.139 104 S HN 0.554 nan 8.310 nan 0.000 0.472 105 G N 0.421 109.229 108.800 0.013 0.000 2.552 105 G HA2 0.339 4.294 3.960 -0.008 0.000 0.265 105 G HA3 0.339 4.294 3.960 -0.008 0.000 0.265 105 G C 0.338 175.244 174.900 0.010 0.000 1.234 105 G CA 0.164 45.271 45.100 0.012 0.000 0.944 105 G HN 2.227 nan 8.290 nan 0.000 0.568 106 G N -4.042 104.764 108.800 0.011 0.000 2.731 106 G HA2 0.596 4.551 3.960 -0.008 0.000 0.309 106 G HA3 0.596 4.551 3.960 -0.008 0.000 0.309 106 G C 0.370 175.276 174.900 0.011 0.000 1.273 106 G CA 0.454 45.555 45.100 0.002 0.000 0.798 106 G HN 1.677 nan 8.290 nan 0.000 0.509 107 M N -0.463 119.135 119.600 -0.003 0.000 2.253 107 M HA -0.132 4.343 4.480 -0.008 0.000 0.199 107 M C -0.126 176.204 176.300 0.050 0.000 0.342 107 M CA 0.385 55.690 55.300 0.009 0.000 0.417 107 M CB -1.791 30.815 32.600 0.010 0.000 1.338 107 M HN 0.333 nan 8.290 nan 0.000 0.920 108 I N 1.195 121.796 120.570 0.051 0.000 2.363 108 I HA 0.188 4.353 4.170 -0.008 0.000 0.292 108 I C 1.062 177.254 176.117 0.124 0.000 1.075 108 I CA 0.407 61.774 61.300 0.111 0.000 1.333 108 I CB 0.324 38.366 38.000 0.070 0.000 1.415 108 I HN 0.349 nan 8.210 nan 0.000 0.502 109 T N 3.081 117.767 114.554 0.219 0.000 2.934 109 T HA 0.448 4.793 4.350 -0.008 0.000 0.328 109 T C -0.268 174.726 174.700 0.489 0.000 1.068 109 T CA -0.958 61.314 62.100 0.286 0.000 1.018 109 T CB 0.578 69.593 68.868 0.246 0.000 1.009 109 T HN 0.375 nan 8.240 nan 0.000 0.471 110 N N 3.904 122.887 118.700 0.472 0.000 2.444 110 N HA 0.565 5.300 4.740 -0.008 0.000 0.262 110 N C -0.897 174.970 175.510 0.595 0.000 0.974 110 N CA -0.411 52.942 53.050 0.505 0.000 0.933 110 N CB 1.663 40.425 38.487 0.458 0.000 1.137 110 N HN 0.900 nan 8.380 nan 0.000 0.498 111 Y N -0.295 120.200 120.300 0.325 0.000 2.779 111 Y HA 0.531 5.074 4.550 -0.012 0.000 0.340 111 Y C -2.287 173.764 175.900 0.252 0.000 1.252 111 Y CA -1.476 56.812 58.100 0.313 0.000 1.072 111 Y CB 0.859 39.466 38.460 0.245 0.000 1.343 111 Y HN 0.337 nan 8.280 nan 0.000 0.450 112 Y N 1.884 122.255 120.300 0.118 0.000 2.391 112 Y HA 0.897 5.441 4.550 -0.010 0.000 0.341 112 Y C -1.402 174.496 175.900 -0.004 0.000 0.965 112 Y CA -1.302 56.665 58.100 -0.220 0.000 1.067 112 Y CB 1.756 39.842 38.460 -0.623 0.000 1.199 112 Y HN 1.074 nan 8.280 nan 0.000 0.450 113 A N 4.553 127.121 122.820 -0.419 0.000 2.342 113 A HA 0.473 4.788 4.320 -0.008 0.000 0.323 113 A C -0.576 176.587 177.584 -0.703 0.000 1.125 113 A CA -0.627 51.149 52.037 -0.435 0.000 0.785 113 A CB 0.576 19.537 19.000 -0.066 0.000 1.221 113 A HN 0.854 nan 8.150 nan 0.000 0.463 114 N N 1.231 119.541 118.700 -0.649 0.000 2.282 114 N HA 0.287 5.022 4.740 -0.008 0.000 0.240 114 N C 0.574 175.825 175.510 -0.432 0.000 1.182 114 N CA 0.367 53.085 53.050 -0.553 0.000 0.874 114 N CB 0.458 38.692 38.487 -0.421 0.000 1.126 114 N HN 1.715 nan 8.380 nan 0.000 0.516 115 G N -0.978 107.649 108.800 -0.288 0.000 2.289 115 G HA2 -0.235 3.719 3.960 -0.008 0.000 0.280 115 G HA3 -0.235 3.719 3.960 -0.008 0.000 0.280 115 G C 0.264 175.078 174.900 -0.144 0.000 1.089 115 G CA 0.677 45.659 45.100 -0.197 0.000 0.939 115 G HN 0.497 nan 8.290 nan 0.000 0.499 116 T N -1.873 112.609 114.554 -0.120 0.000 3.985 116 T HA 0.098 4.443 4.350 -0.008 0.000 0.336 116 T C 0.296 174.962 174.700 -0.056 0.000 0.873 116 T CA 1.230 63.286 62.100 -0.074 0.000 1.240 116 T CB -0.231 68.599 68.868 -0.063 0.000 0.985 116 T HN 1.470 nan 8.240 nan 0.000 0.516 117 Q N 1.433 121.184 119.800 -0.081 0.000 2.462 117 Q HA 0.784 5.119 4.340 -0.008 0.000 0.285 117 Q C -1.263 174.692 176.000 -0.075 0.000 1.035 117 Q CA -1.151 54.627 55.803 -0.042 0.000 0.799 117 Q CB 2.467 31.212 28.738 0.011 0.000 1.452 117 Q HN 0.455 nan 8.270 nan 0.000 0.404 118 R N -0.531 119.970 120.500 0.002 0.000 2.764 118 R HA 0.734 5.069 4.340 -0.008 0.000 0.270 118 R C -1.571 174.813 176.300 0.141 0.000 1.014 118 R CA -0.956 55.177 56.100 0.056 0.000 0.904 118 R CB 1.588 31.941 30.300 0.088 0.000 1.236 118 R HN 0.382 nan 8.270 nan 0.000 0.466 119 V N 2.315 122.388 119.914 0.265 0.000 2.334 119 V HA 0.315 4.430 4.120 -0.008 0.000 0.281 119 V C -0.762 175.505 176.094 0.289 0.000 1.016 119 V CA -0.822 61.654 62.300 0.294 0.000 0.832 119 V CB 0.982 33.050 31.823 0.408 0.000 0.999 119 V HN 0.571 nan 8.190 nan 0.000 0.439 120 L N 9.406 130.717 121.223 0.146 0.000 2.277 120 L HA 0.738 5.073 4.340 -0.008 0.000 0.284 120 L C -2.567 174.351 176.870 0.080 0.000 1.028 120 L CA -1.945 52.889 54.840 -0.009 0.000 0.835 120 L CB 1.518 43.417 42.059 -0.267 0.000 1.215 120 L HN 0.375 nan 8.230 nan 0.000 0.425 121 P HA 0.443 nan 4.420 nan 0.000 0.300 121 P C -1.004 176.152 177.300 -0.240 0.000 1.326 121 P CA -0.275 62.711 63.100 -0.190 0.000 0.844 121 P CB 1.454 33.052 31.700 -0.170 0.000 0.992 122 I N 4.328 124.683 120.570 -0.357 0.000 2.355 122 I HA 0.379 4.544 4.170 -0.008 0.000 0.288 122 I C 0.263 176.246 176.117 -0.224 0.000 0.999 122 I CA -0.623 60.552 61.300 -0.209 0.000 1.163 122 I CB 1.076 38.974 38.000 -0.170 0.000 1.316 122 I HN 0.130 nan 8.210 nan 0.000 0.454 123 I N 6.087 126.573 120.570 -0.140 0.000 2.392 123 I HA 0.461 4.626 4.170 -0.008 0.000 0.295 123 I C 0.258 176.335 176.117 -0.066 0.000 0.985 123 I CA 0.192 61.420 61.300 -0.120 0.000 1.221 123 I CB 1.606 39.529 38.000 -0.128 0.000 1.366 123 I HN 0.701 nan 8.210 nan 0.000 0.467 124 S N 6.085 121.753 115.700 -0.055 0.000 2.688 124 S HA 0.725 5.190 4.470 -0.008 0.000 0.275 124 S C -1.201 173.391 174.600 -0.012 0.000 1.175 124 S CA -0.985 57.198 58.200 -0.028 0.000 0.818 124 S CB 1.414 64.592 63.200 -0.036 0.000 1.157 124 S HN 0.409 nan 8.310 nan 0.000 0.482 125 L N 2.095 123.315 121.223 -0.004 0.000 2.341 125 L HA 0.524 4.859 4.340 -0.008 0.000 0.278 125 L C -0.577 176.290 176.870 -0.006 0.000 1.005 125 L CA -0.812 54.029 54.840 0.002 0.000 0.818 125 L CB 1.635 43.702 42.059 0.012 0.000 1.259 125 L HN 0.872 nan 8.230 nan 0.000 0.418 126 D N 0.431 120.826 120.400 -0.009 0.000 2.478 126 D HA 0.085 4.720 4.640 -0.008 0.000 0.269 126 D C 1.140 177.437 176.300 -0.005 0.000 1.232 126 D CA -0.326 53.667 54.000 -0.011 0.000 1.059 126 D CB 0.522 41.313 40.800 -0.015 0.000 1.104 126 D HN 0.471 nan 8.370 nan 0.000 0.566 127 S N -0.787 114.910 115.700 -0.006 0.000 2.420 127 S HA -0.190 4.274 4.470 -0.008 0.000 0.237 127 S C 1.625 176.224 174.600 -0.000 0.000 1.023 127 S CA 1.176 59.374 58.200 -0.003 0.000 0.991 127 S CB -0.643 62.555 63.200 -0.004 0.000 0.792 127 S HN 0.412 nan 8.310 nan 0.000 0.488 128 S N 0.344 116.043 115.700 -0.000 0.000 2.575 128 S HA 0.461 4.926 4.470 -0.008 0.000 0.215 128 S C 1.516 176.119 174.600 0.006 0.000 0.966 128 S CA 0.336 58.538 58.200 0.002 0.000 0.911 128 S CB 0.078 63.279 63.200 0.001 0.000 0.780 128 S HN 1.030 nan 8.310 nan 0.000 0.514 129 G N 2.251 111.055 108.800 0.007 0.000 2.179 129 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.260 129 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.260 129 G C -0.170 174.740 174.900 0.017 0.000 0.977 129 G CA -0.329 44.779 45.100 0.013 0.000 0.641 129 G HN 0.464 nan 8.290 nan 0.000 0.533 130 N N 0.162 118.868 118.700 0.009 0.000 2.492 130 N HA 0.325 5.060 4.740 -0.008 0.000 0.260 130 N C 0.147 175.658 175.510 0.001 0.000 1.215 130 N CA -0.168 52.885 53.050 0.004 0.000 0.923 130 N CB 1.290 39.772 38.487 -0.009 0.000 1.092 130 N HN 0.320 nan 8.380 nan 0.000 0.448 131 L N 3.283 124.507 121.223 0.001 0.000 2.315 131 L HA 0.278 4.613 4.340 -0.008 0.000 0.283 131 L C -0.167 176.665 176.870 -0.062 0.000 1.089 131 L CA -0.351 54.487 54.840 -0.002 0.000 0.833 131 L CB 0.419 42.501 42.059 0.038 0.000 1.170 131 L HN 0.366 nan 8.230 nan 0.000 0.442 132 V N 3.769 123.648 119.914 -0.058 0.000 3.113 132 V HA 0.847 4.961 4.120 -0.008 0.000 0.316 132 V C -1.056 174.958 176.094 -0.133 0.000 1.125 132 V CA -0.812 61.430 62.300 -0.096 0.000 1.026 132 V CB 1.948 33.722 31.823 -0.082 0.000 1.080 132 V HN 0.565 nan 8.190 nan 0.000 0.444 133 V N 1.092 120.883 119.914 -0.205 0.000 2.760 133 V HA 0.680 4.795 4.120 -0.008 0.000 0.309 133 V C -0.621 175.179 176.094 -0.491 0.000 1.077 133 V CA -0.111 61.956 62.300 -0.388 0.000 0.910 133 V CB 1.987 33.509 31.823 -0.502 0.000 1.008 133 V HN 1.171 nan 8.190 nan 0.000 0.424 134 E N 4.365 124.215 120.200 -0.585 0.000 2.281 134 E HA 0.626 4.970 4.350 -0.008 0.000 0.262 134 E C -1.857 174.284 176.600 -0.764 0.000 0.933 134 E CA -0.553 55.551 56.400 -0.494 0.000 0.809 134 E CB 2.786 32.340 29.700 -0.244 0.000 1.242 134 E HN 0.582 nan 8.360 nan 0.000 0.418 135 F N 0.808 120.700 119.950 -0.096 0.000 2.536 135 F HA 0.187 4.710 4.527 -0.005 0.000 0.322 135 F C 0.211 175.977 175.800 -0.057 0.000 1.144 135 F CA -0.838 57.111 58.000 -0.085 0.000 0.924 135 F CB 1.761 40.717 39.000 -0.074 0.000 1.181 135 F HN 0.341 nan 8.300 nan 0.000 0.438 136 E N 2.020 122.290 120.200 0.117 0.000 2.606 136 E HA 0.261 4.606 4.350 -0.008 0.000 0.248 136 E C 1.033 177.680 176.600 0.080 0.000 1.005 136 E CA 1.403 57.837 56.400 0.056 0.000 0.946 136 E CB 0.191 29.895 29.700 0.007 0.000 0.928 136 E HN 0.970 nan 8.360 nan 0.000 0.494 137 G N 3.664 112.497 108.800 0.054 0.000 2.238 137 G HA2 -0.248 3.706 3.960 -0.008 0.000 0.217 137 G HA3 -0.248 3.706 3.960 -0.008 0.000 0.217 137 G C 0.065 174.994 174.900 0.048 0.000 0.996 137 G CA -0.017 45.111 45.100 0.045 0.000 0.632 137 G HN 0.546 nan 8.290 nan 0.000 0.503 138 Q N 0.497 120.343 119.800 0.076 0.000 2.377 138 Q HA 0.642 4.976 4.340 -0.008 0.000 0.271 138 Q C -0.978 175.055 176.000 0.055 0.000 1.077 138 Q CA -0.440 55.406 55.803 0.072 0.000 0.820 138 Q CB 2.108 30.914 28.738 0.113 0.000 1.347 138 Q HN 0.150 nan 8.270 nan 0.000 0.444 139 T N 1.005 115.579 114.554 0.034 0.000 2.771 139 T HA 0.751 5.096 4.350 -0.008 0.000 0.281 139 T C -0.307 174.403 174.700 0.017 0.000 0.982 139 T CA -0.362 61.748 62.100 0.017 0.000 0.978 139 T CB 1.183 70.056 68.868 0.009 0.000 0.930 139 T HN 0.838 nan 8.240 nan 0.000 0.447 140 G N 2.673 111.474 108.800 0.003 0.000 2.653 140 G HA2 0.073 4.028 3.960 -0.008 0.000 0.656 140 G HA3 0.073 4.028 3.960 -0.008 0.000 0.656 140 G C -1.132 173.758 174.900 -0.016 0.000 1.419 140 G CA -1.284 43.816 45.100 -0.000 0.000 0.862 140 G HN 0.710 nan 8.290 nan 0.000 0.639 141 R N 0.421 120.902 120.500 -0.032 0.000 2.457 141 R HA 0.715 5.050 4.340 -0.008 0.000 0.284 141 R C -0.150 176.127 176.300 -0.038 0.000 1.024 141 R CA -0.426 55.639 56.100 -0.058 0.000 1.025 141 R CB 1.396 31.660 30.300 -0.060 0.000 1.063 141 R HN 0.416 nan 8.270 nan 0.000 0.493 142 T N 1.778 116.300 114.554 -0.054 0.000 2.792 142 T HA 0.207 4.552 4.350 -0.008 0.000 0.280 142 T C -0.239 174.423 174.700 -0.064 0.000 0.990 142 T CA -0.636 61.447 62.100 -0.028 0.000 0.960 142 T CB 1.644 70.527 68.868 0.024 0.000 0.939 142 T HN 0.152 nan 8.240 nan 0.000 0.439 143 V N 5.385 125.265 119.914 -0.056 0.000 2.521 143 V HA 0.125 4.240 4.120 -0.008 0.000 0.286 143 V C 1.157 177.170 176.094 -0.134 0.000 1.034 143 V CA 0.296 62.549 62.300 -0.079 0.000 1.045 143 V CB 0.531 32.326 31.823 -0.047 0.000 0.974 143 V HN 0.832 nan 8.190 nan 0.000 0.480 144 L N 4.336 125.417 121.223 -0.237 0.000 2.253 144 L HA 0.474 4.809 4.340 -0.008 0.000 0.205 144 L C 0.847 177.507 176.870 -0.350 0.000 1.078 144 L CA 0.877 55.415 54.840 -0.503 0.000 0.805 144 L CB 0.067 41.542 42.059 -0.974 0.000 0.963 144 L HN 0.744 nan 8.230 nan 0.000 0.459 145 A N -0.475 122.243 122.820 -0.170 0.000 2.577 145 A HA 0.602 4.917 4.320 -0.008 0.000 0.297 145 A C -0.543 177.052 177.584 0.019 0.000 1.060 145 A CA -0.434 51.592 52.037 -0.018 0.000 0.697 145 A CB 1.043 20.071 19.000 0.046 0.000 1.281 145 A HN 0.046 nan 8.150 nan 0.000 0.402 146 T N -0.490 114.093 114.554 0.048 0.000 2.942 146 T HA 0.856 5.201 4.350 -0.008 0.000 0.289 146 T C 0.926 175.660 174.700 0.056 0.000 1.044 146 T CA 0.221 62.345 62.100 0.040 0.000 1.023 146 T CB 1.212 70.097 68.868 0.029 0.000 1.123 146 T HN 2.660 nan 8.240 nan 0.000 0.512 147 G N 1.496 110.322 108.800 0.043 0.000 2.582 147 G HA2 -0.357 3.598 3.960 -0.008 0.000 0.288 147 G HA3 -0.357 3.598 3.960 -0.008 0.000 0.288 147 G C 1.148 176.081 174.900 0.055 0.000 1.247 147 G CA 1.605 46.731 45.100 0.043 0.000 0.972 147 G HN 1.931 nan 8.290 nan 0.000 0.557 148 T N -1.534 113.051 114.554 0.052 0.000 2.881 148 T HA 0.206 4.551 4.350 -0.008 0.000 0.270 148 T C 2.606 177.353 174.700 0.078 0.000 1.068 148 T CA 2.653 64.784 62.100 0.052 0.000 1.131 148 T CB -0.502 68.389 68.868 0.038 0.000 0.871 148 T HN 1.957 nan 8.240 nan 0.000 0.479 149 A N 1.869 124.753 122.820 0.107 0.000 1.972 149 A HA 0.343 4.658 4.320 -0.008 0.000 0.219 149 A C 2.764 180.517 177.584 0.282 0.000 1.169 149 A CA 1.587 53.735 52.037 0.185 0.000 0.635 149 A CB -1.348 17.775 19.000 0.205 0.000 0.810 149 A HN 0.829 nan 8.150 nan 0.000 0.446 150 A N -0.497 122.434 122.820 0.185 0.000 2.234 150 A HA 0.006 4.320 4.320 -0.008 0.000 0.216 150 A C 1.701 179.390 177.584 0.176 0.000 1.167 150 A CA 1.986 54.126 52.037 0.170 0.000 0.698 150 A CB -0.806 18.247 19.000 0.089 0.000 0.779 150 A HN 0.841 nan 8.150 nan 0.000 0.475 151 T N -2.997 111.642 114.554 0.141 0.000 3.275 151 T HA 0.327 4.672 4.350 -0.008 0.000 0.298 151 T C -0.008 174.696 174.700 0.006 0.000 0.988 151 T CA -0.414 61.727 62.100 0.068 0.000 0.936 151 T CB 0.061 68.946 68.868 0.028 0.000 1.159 151 T HN 0.505 nan 8.240 nan 0.000 0.519 152 E N 0.655 120.872 120.200 0.030 0.000 2.267 152 E HA 0.463 4.808 4.350 -0.008 0.000 0.258 152 E C -0.998 175.484 176.600 -0.196 0.000 1.074 152 E CA -1.178 55.158 56.400 -0.106 0.000 0.915 152 E CB 0.887 30.518 29.700 -0.114 0.000 1.186 152 E HN 0.242 nan 8.360 nan 0.000 0.439 153 Y N 0.978 121.174 120.300 -0.174 0.000 2.578 153 Y HA 0.014 4.560 4.550 -0.007 0.000 0.339 153 Y C 0.723 176.342 175.900 -0.469 0.000 1.231 153 Y CA 0.968 58.971 58.100 -0.161 0.000 1.461 153 Y CB 0.331 38.725 38.460 -0.110 0.000 1.323 153 Y HN 0.326 nan 8.280 nan 0.000 0.590 154 H N 0.631 119.813 119.070 0.188 0.000 2.990 154 H HA 0.352 4.902 4.556 -0.010 0.000 0.343 154 H C -1.161 174.076 175.328 -0.151 0.000 1.270 154 H CA -1.228 54.703 56.048 -0.194 0.000 1.118 154 H CB 2.282 31.721 29.762 -0.539 0.000 1.861 154 H HN 0.526 nan 8.280 nan 0.000 0.544 155 K N 1.211 121.457 120.400 -0.256 0.000 2.323 155 K HA 0.498 4.813 4.320 -0.008 0.000 0.259 155 K C -1.761 174.721 176.600 -0.196 0.000 0.947 155 K CA -0.477 55.769 56.287 -0.067 0.000 0.819 155 K CB 0.893 33.357 32.500 -0.060 0.000 1.109 155 K HN 0.126 nan 8.250 nan 0.000 0.429 156 F N 1.675 121.702 119.950 0.129 0.000 2.444 156 F HA 0.406 4.929 4.527 -0.006 0.000 0.342 156 F C -0.206 175.646 175.800 0.086 0.000 1.121 156 F CA -0.747 57.319 58.000 0.110 0.000 0.997 156 F CB 1.986 41.200 39.000 0.357 0.000 1.130 156 F HN 0.544 nan 8.300 nan 0.000 0.454 157 E N 2.713 122.971 120.200 0.096 0.000 2.210 157 E HA 0.536 4.881 4.350 -0.008 0.000 0.266 157 E C -1.639 175.140 176.600 0.299 0.000 0.883 157 E CA -1.002 55.515 56.400 0.195 0.000 0.761 157 E CB 2.603 32.368 29.700 0.109 0.000 1.156 157 E HN 0.399 nan 8.360 nan 0.000 0.412 158 L N 4.274 125.763 121.223 0.444 0.000 2.319 158 L HA 0.408 4.743 4.340 -0.008 0.000 0.281 158 L C -1.493 175.566 176.870 0.315 0.000 1.005 158 L CA -0.747 54.401 54.840 0.514 0.000 0.828 158 L CB 1.575 44.062 42.059 0.714 0.000 1.227 158 L HN 0.306 nan 8.230 nan 0.000 0.415 159 V N 5.759 125.793 119.914 0.200 0.000 2.384 159 V HA 0.410 4.524 4.120 -0.008 0.000 0.287 159 V C -0.630 175.380 176.094 -0.139 0.000 1.020 159 V CA -0.556 61.755 62.300 0.018 0.000 0.850 159 V CB 1.355 33.255 31.823 0.129 0.000 0.987 159 V HN 0.599 nan 8.190 nan 0.000 0.436 160 F N 6.582 126.130 119.950 -0.671 0.000 2.444 160 F HA 0.748 5.271 4.527 -0.008 0.000 0.342 160 F C -0.707 174.867 175.800 -0.378 0.000 1.121 160 F CA -0.832 56.754 58.000 -0.690 0.000 0.997 160 F CB 1.292 39.386 39.000 -1.510 0.000 1.130 160 F HN 0.326 nan 8.300 nan 0.000 0.454 161 L N 8.591 129.348 121.223 -0.776 0.000 2.294 161 L HA 0.515 4.849 4.340 -0.008 0.000 0.283 161 L C -2.303 174.135 176.870 -0.721 0.000 1.015 161 L CA -1.882 52.634 54.840 -0.540 0.000 0.831 161 L CB 0.975 42.859 42.059 -0.291 0.000 1.217 161 L HN 0.463 nan 8.230 nan 0.000 0.420 162 P HA 0.602 nan 4.420 nan 0.000 0.274 162 P C 0.124 177.328 177.300 -0.160 0.000 1.256 162 P CA -0.170 62.745 63.100 -0.308 0.000 0.795 162 P CB 1.350 33.041 31.700 -0.014 0.000 1.038 163 G N -1.078 107.676 108.800 -0.076 0.000 2.362 163 G HA2 0.152 4.107 3.960 -0.008 0.000 0.288 163 G HA3 0.152 4.107 3.960 -0.008 0.000 0.288 163 G C 0.679 175.567 174.900 -0.019 0.000 1.305 163 G CA 0.129 45.203 45.100 -0.044 0.000 0.910 163 G HN 0.388 nan 8.290 nan 0.000 0.518 164 S N -0.574 115.119 115.700 -0.012 0.000 2.368 164 S HA -0.014 4.451 4.470 -0.008 0.000 0.225 164 S C 0.932 175.532 174.600 0.001 0.000 1.030 164 S CA 1.427 59.628 58.200 0.001 0.000 0.999 164 S CB -0.036 63.164 63.200 0.000 0.000 0.844 164 S HN 0.501 nan 8.310 nan 0.000 0.459 165 N N 2.984 121.674 118.700 -0.015 0.000 3.044 165 N HA 0.378 5.113 4.740 -0.008 0.000 0.254 165 N C -2.911 172.571 175.510 -0.045 0.000 1.253 165 N CA -1.379 51.662 53.050 -0.015 0.000 0.944 165 N CB 1.020 39.497 38.487 -0.016 0.000 1.217 165 N HN 0.348 nan 8.380 nan 0.000 0.498 166 P HA 0.098 nan 4.420 nan 0.000 0.269 166 P C -0.318 176.921 177.300 -0.101 0.000 1.209 166 P CA 0.084 63.096 63.100 -0.146 0.000 0.776 166 P CB 0.914 32.613 31.700 -0.001 0.000 0.876 167 S N 0.198 115.749 115.700 -0.249 0.000 2.615 167 S HA 0.804 5.269 4.470 -0.008 0.000 0.269 167 S C -1.463 173.070 174.600 -0.112 0.000 1.161 167 S CA -0.808 57.340 58.200 -0.087 0.000 0.817 167 S CB 1.395 64.551 63.200 -0.074 0.000 1.131 167 S HN 0.672 nan 8.310 nan 0.000 0.467 168 A N 0.749 123.583 122.820 0.023 0.000 2.413 168 A HA 0.920 5.234 4.320 -0.008 0.000 0.307 168 A C -0.503 177.081 177.584 -0.001 0.000 1.087 168 A CA -0.787 51.281 52.037 0.052 0.000 0.750 168 A CB 1.783 20.905 19.000 0.204 0.000 1.296 168 A HN 1.023 nan 8.150 nan 0.000 0.423 169 S N 0.206 115.925 115.700 0.031 0.000 2.500 169 S HA 0.683 5.148 4.470 -0.008 0.000 0.301 169 S C -1.191 173.448 174.600 0.066 0.000 1.092 169 S CA -0.284 57.889 58.200 -0.045 0.000 1.030 169 S CB 1.107 64.244 63.200 -0.105 0.000 1.031 169 S HN 0.659 nan 8.310 nan 0.000 0.483 170 F N 3.054 122.894 119.950 -0.183 0.000 2.469 170 F HA 0.693 5.214 4.527 -0.011 0.000 0.332 170 F C -1.601 174.132 175.800 -0.112 0.000 1.103 170 F CA -0.718 57.319 58.000 0.062 0.000 0.979 170 F CB 0.771 39.943 39.000 0.286 0.000 1.137 170 F HN 0.538 nan 8.300 nan 0.000 0.463 171 Y N 5.536 125.556 120.300 -0.466 0.000 2.499 171 Y HA 0.512 5.056 4.550 -0.010 0.000 0.347 171 Y C -1.302 174.345 175.900 -0.420 0.000 0.987 171 Y CA -1.091 56.837 58.100 -0.287 0.000 1.044 171 Y CB 1.910 40.284 38.460 -0.143 0.000 1.245 171 Y HN 0.527 nan 8.280 nan 0.000 0.461 172 F N 3.885 123.726 119.950 -0.181 0.000 2.577 172 F HA 0.416 4.936 4.527 -0.011 0.000 0.344 172 F C -0.459 175.252 175.800 -0.149 0.000 1.145 172 F CA -1.234 56.615 58.000 -0.252 0.000 0.996 172 F CB 0.734 39.640 39.000 -0.157 0.000 1.248 172 F HN 0.656 nan 8.300 nan 0.000 0.447 173 D N 4.649 124.732 120.400 -0.528 0.000 2.699 173 D HA -0.164 4.471 4.640 -0.008 0.000 0.239 173 D C 1.238 177.433 176.300 -0.175 0.000 1.136 173 D CA 1.776 55.529 54.000 -0.411 0.000 0.668 173 D CB -1.105 39.358 40.800 -0.562 0.000 1.060 173 D HN 1.276 nan 8.370 nan 0.000 0.429 174 G N -1.119 107.620 108.800 -0.102 0.000 2.179 174 G HA2 -0.383 3.572 3.960 -0.008 0.000 0.260 174 G HA3 -0.383 3.572 3.960 -0.008 0.000 0.260 174 G C 0.418 175.362 174.900 0.072 0.000 0.977 174 G CA 0.817 45.882 45.100 -0.057 0.000 0.641 174 G HN 0.487 nan 8.290 nan 0.000 0.533 175 K N 0.037 120.518 120.400 0.135 0.000 2.185 175 K HA 0.699 5.014 4.320 -0.008 0.000 0.269 175 K C -0.038 176.716 176.600 0.256 0.000 0.987 175 K CA -1.071 55.327 56.287 0.185 0.000 0.865 175 K CB 1.129 33.712 32.500 0.139 0.000 1.090 175 K HN 0.229 nan 8.250 nan 0.000 0.450 176 L N 6.321 127.659 121.223 0.192 0.000 2.456 176 L HA 0.141 4.476 4.340 -0.008 0.000 0.277 176 L C 0.284 177.125 176.870 -0.049 0.000 1.124 176 L CA 0.527 55.303 54.840 -0.107 0.000 0.880 176 L CB 0.113 42.119 42.059 -0.087 0.000 1.192 176 L HN 0.750 nan 8.230 nan 0.000 0.463 177 I N 3.343 123.900 120.570 -0.023 0.000 2.703 177 I HA 0.176 4.341 4.170 -0.008 0.000 0.259 177 I C 0.727 176.890 176.117 0.077 0.000 1.151 177 I CA 0.501 61.876 61.300 0.125 0.000 1.470 177 I CB -0.659 37.553 38.000 0.354 0.000 1.112 177 I HN 0.695 nan 8.210 nan 0.000 0.437 178 R N 1.770 122.263 120.500 -0.012 0.000 2.647 178 R HA 0.267 4.602 4.340 -0.008 0.000 0.260 178 R C -1.953 174.240 176.300 -0.178 0.000 1.154 178 R CA -0.349 55.695 56.100 -0.093 0.000 1.029 178 R CB 1.174 31.379 30.300 -0.158 0.000 1.262 178 R HN 0.113 nan 8.270 nan 0.000 0.437 179 D N 1.749 122.054 120.400 -0.158 0.000 2.585 179 D HA 0.337 4.972 4.640 -0.008 0.000 0.254 179 D C -0.487 175.740 176.300 -0.122 0.000 1.067 179 D CA -0.484 53.431 54.000 -0.142 0.000 1.090 179 D CB 0.727 41.459 40.800 -0.112 0.000 1.408 179 D HN 0.557 nan 8.370 nan 0.000 0.554 180 N N -0.916 117.728 118.700 -0.093 0.000 2.725 180 N HA -0.154 4.580 4.740 -0.008 0.000 0.249 180 N C -0.567 174.892 175.510 -0.085 0.000 1.103 180 N CA 0.357 53.361 53.050 -0.075 0.000 0.707 180 N CB -1.138 37.312 38.487 -0.062 0.000 1.043 180 N HN 0.494 nan 8.380 nan 0.000 0.553 181 I N 1.698 122.201 120.570 -0.111 0.000 2.436 181 I HA -0.023 4.142 4.170 -0.008 0.000 0.289 181 I C 0.852 176.963 176.117 -0.010 0.000 1.083 181 I CA -0.045 61.183 61.300 -0.119 0.000 1.372 181 I CB 0.585 38.453 38.000 -0.219 0.000 1.408 181 I HN -0.145 nan 8.210 nan 0.000 0.516 182 Q N 7.758 127.560 119.800 0.004 0.000 2.289 182 Q HA 0.209 4.544 4.340 -0.008 0.000 0.273 182 Q C -2.133 173.926 176.000 0.097 0.000 1.029 182 Q CA -1.786 54.049 55.803 0.053 0.000 0.896 182 Q CB -0.066 28.694 28.738 0.035 0.000 1.182 182 Q HN 0.332 nan 8.270 nan 0.000 0.385 183 P HA 0.024 nan 4.420 nan 0.000 0.267 183 P C -0.471 176.889 177.300 0.101 0.000 1.200 183 P CA 0.125 63.324 63.100 0.166 0.000 0.772 183 P CB 0.548 32.381 31.700 0.222 0.000 0.855 184 T N -1.237 113.364 114.554 0.078 0.000 2.940 184 T HA 0.717 5.062 4.350 -0.008 0.000 0.288 184 T C -0.160 174.555 174.700 0.025 0.000 1.033 184 T CA -1.090 61.037 62.100 0.044 0.000 1.033 184 T CB 1.320 70.206 68.868 0.031 0.000 1.079 184 T HN 0.365 nan 8.240 nan 0.000 0.496 185 A N 1.455 124.282 122.820 0.013 0.000 2.488 185 A HA 0.558 4.873 4.320 -0.008 0.000 0.249 185 A C 0.478 178.054 177.584 -0.013 0.000 1.083 185 A CA -0.337 51.699 52.037 -0.001 0.000 0.768 185 A CB -0.334 18.665 19.000 -0.002 0.000 1.017 185 A HN 0.994 nan 8.150 nan 0.000 0.496 186 S N 0.925 116.610 115.700 -0.025 0.000 2.536 186 S HA 0.518 4.983 4.470 -0.008 0.000 0.271 186 S C 0.237 174.810 174.600 -0.046 0.000 1.134 186 S CA -0.629 57.553 58.200 -0.030 0.000 0.897 186 S CB 1.501 64.688 63.200 -0.022 0.000 1.094 186 S HN 0.573 nan 8.310 nan 0.000 0.473 187 K N 1.614 121.990 120.400 -0.039 0.000 2.400 187 K HA 0.273 4.588 4.320 -0.008 0.000 0.194 187 K C 0.723 177.289 176.600 -0.057 0.000 1.033 187 K CA 0.487 56.745 56.287 -0.050 0.000 1.021 187 K CB 0.057 32.534 32.500 -0.038 0.000 0.808 187 K HN 0.577 nan 8.250 nan 0.000 0.505 188 Q N 0.341 120.117 119.800 -0.039 0.000 2.492 188 Q HA 0.059 4.394 4.340 -0.008 0.000 0.238 188 Q C -0.281 175.669 176.000 -0.082 0.000 1.045 188 Q CA 0.243 56.027 55.803 -0.031 0.000 0.934 188 Q CB 0.421 29.183 28.738 0.040 0.000 1.276 188 Q HN -0.059 nan 8.270 nan 0.000 0.521 189 N N 1.797 120.449 118.700 -0.078 0.000 2.710 189 N HA 0.284 5.019 4.740 -0.008 0.000 0.244 189 N C -1.774 173.714 175.510 -0.036 0.000 1.321 189 N CA -0.169 52.827 53.050 -0.090 0.000 0.758 189 N CB 0.433 38.865 38.487 -0.092 0.000 1.284 189 N HN 0.689 nan 8.380 nan 0.000 0.530 190 M N 0.243 119.816 119.600 -0.046 0.000 2.624 190 M HA 0.430 4.905 4.480 -0.008 0.000 0.286 190 M C -1.739 174.500 176.300 -0.101 0.000 1.095 190 M CA -0.767 54.487 55.300 -0.077 0.000 0.865 190 M CB 1.267 33.806 32.600 -0.103 0.000 1.762 190 M HN -0.079 nan 8.290 nan 0.000 0.527 191 I N 2.634 123.119 120.570 -0.143 0.000 2.342 191 I HA 0.608 4.773 4.170 -0.008 0.000 0.291 191 I C -0.597 175.545 176.117 0.043 0.000 1.010 191 I CA -0.891 60.322 61.300 -0.145 0.000 1.308 191 I CB 1.559 39.375 38.000 -0.306 0.000 1.400 191 I HN 0.441 nan 8.210 nan 0.000 0.488 192 V N 6.040 125.890 119.914 -0.107 0.000 2.656 192 V HA 0.525 4.640 4.120 -0.008 0.000 0.307 192 V C -0.813 175.355 176.094 0.122 0.000 1.051 192 V CA -0.601 61.640 62.300 -0.099 0.000 0.893 192 V CB 1.823 33.353 31.823 -0.487 0.000 0.999 192 V HN 0.801 nan 8.190 nan 0.000 0.426 193 W N 2.507 123.802 121.300 -0.008 0.000 2.936 193 W HA 0.908 5.558 4.660 -0.017 0.000 0.338 193 W C 0.004 176.489 176.519 -0.057 0.000 1.121 193 W CA -0.573 56.745 57.345 -0.046 0.000 1.209 193 W CB 1.438 30.774 29.460 -0.208 0.000 1.420 193 W HN 1.106 nan 8.180 nan 0.000 0.516 194 G N 1.104 110.036 108.800 0.219 0.000 2.315 194 G HA2 -0.115 3.840 3.960 -0.008 0.000 0.296 194 G HA3 -0.115 3.840 3.960 -0.008 0.000 0.296 194 G C -1.705 173.331 174.900 0.225 0.000 1.289 194 G CA -1.046 44.145 45.100 0.151 0.000 0.996 194 G HN 0.881 nan 8.290 nan 0.000 0.487 195 N N 1.091 119.880 118.700 0.147 0.000 2.482 195 N HA 0.352 5.086 4.740 -0.008 0.000 0.242 195 N C 1.036 176.585 175.510 0.065 0.000 1.100 195 N CA 0.402 53.519 53.050 0.112 0.000 0.946 195 N CB 0.369 38.910 38.487 0.089 0.000 1.227 195 N HN 0.983 nan 8.380 nan 0.000 0.508 196 G N 1.746 110.602 108.800 0.093 0.000 3.452 196 G HA2 0.054 4.008 3.960 -0.008 0.000 0.258 196 G HA3 0.054 4.008 3.960 -0.008 0.000 0.258 196 G C -0.177 174.749 174.900 0.042 0.000 1.305 196 G CA -0.100 45.052 45.100 0.088 0.000 1.514 196 G HN 0.437 nan 8.290 nan 0.000 0.593 197 S N -1.452 114.260 115.700 0.020 0.000 2.543 197 S HA 0.460 4.925 4.470 -0.008 0.000 0.273 197 S C 0.915 175.512 174.600 -0.005 0.000 1.152 197 S CA -0.261 57.942 58.200 0.005 0.000 0.910 197 S CB 1.317 64.520 63.200 0.006 0.000 1.105 197 S HN 0.103 nan 8.310 nan 0.000 0.465 198 S N 3.870 119.563 115.700 -0.012 0.000 2.387 198 S HA -0.049 4.416 4.470 -0.008 0.000 0.221 198 S C 1.689 176.283 174.600 -0.011 0.000 1.041 198 S CA 1.163 59.353 58.200 -0.015 0.000 0.959 198 S CB -0.565 62.622 63.200 -0.020 0.000 0.843 198 S HN 0.909 nan 8.310 nan 0.000 0.488 199 N N 1.658 120.352 118.700 -0.010 0.000 2.142 199 N HA -0.069 4.665 4.740 -0.008 0.000 0.186 199 N C 0.123 175.629 175.510 -0.006 0.000 1.023 199 N CA 1.159 54.204 53.050 -0.009 0.000 0.852 199 N CB -0.571 37.910 38.487 -0.010 0.000 0.998 199 N HN 0.100 nan 8.380 nan 0.000 0.424 200 T N 1.250 115.802 114.554 -0.004 0.000 2.743 200 T HA 0.186 4.531 4.350 -0.008 0.000 0.292 200 T C -1.152 173.552 174.700 0.007 0.000 0.972 200 T CA -0.626 61.473 62.100 -0.001 0.000 0.967 200 T CB 0.898 69.764 68.868 -0.004 0.000 0.926 200 T HN 0.099 nan 8.240 nan 0.000 0.459 201 D N 2.463 122.867 120.400 0.008 0.000 2.389 201 D HA 0.490 5.125 4.640 -0.008 0.000 0.247 201 D C 0.427 176.741 176.300 0.023 0.000 1.128 201 D CA 0.249 54.258 54.000 0.014 0.000 0.884 201 D CB 1.343 42.149 40.800 0.011 0.000 1.194 201 D HN 0.705 nan 8.370 nan 0.000 0.441 202 G N -0.145 108.677 108.800 0.037 0.000 2.731 202 G HA2 0.530 4.485 3.960 -0.008 0.000 0.298 202 G HA3 0.530 4.485 3.960 -0.008 0.000 0.298 202 G C -1.367 173.577 174.900 0.072 0.000 1.424 202 G CA -0.528 44.604 45.100 0.052 0.000 1.029 202 G HN 0.298 nan 8.290 nan 0.000 0.518 203 V N 0.537 120.491 119.914 0.067 0.000 2.483 203 V HA 0.884 4.999 4.120 -0.008 0.000 0.297 203 V C 0.143 176.283 176.094 0.076 0.000 1.027 203 V CA -0.477 61.871 62.300 0.079 0.000 0.855 203 V CB 1.031 32.882 31.823 0.047 0.000 0.995 203 V HN 1.427 nan 8.190 nan 0.000 0.424 204 A N 3.554 126.452 122.820 0.131 0.000 2.572 204 A HA 1.024 5.339 4.320 -0.008 0.000 0.295 204 A C -0.729 176.941 177.584 0.144 0.000 1.072 204 A CA -0.180 51.895 52.037 0.064 0.000 0.691 204 A CB 2.019 21.030 19.000 0.019 0.000 1.291 204 A HN 1.620 nan 8.150 nan 0.000 0.404 205 A N 0.377 123.197 122.820 -0.000 0.000 2.401 205 A HA 0.827 5.142 4.320 -0.008 0.000 0.310 205 A C -1.764 175.907 177.584 0.146 0.000 1.075 205 A CA -0.383 51.767 52.037 0.188 0.000 0.746 205 A CB 0.976 20.058 19.000 0.137 0.000 1.277 205 A HN 0.986 nan 8.150 nan 0.000 0.425 206 Y N 0.918 121.437 120.300 0.364 0.000 2.331 206 Y HA 0.374 4.909 4.550 -0.024 0.000 0.326 206 Y C 1.163 177.183 175.900 0.199 0.000 1.020 206 Y CA -0.519 57.743 58.100 0.271 0.000 1.136 206 Y CB 2.330 40.912 38.460 0.204 0.000 1.157 206 Y HN 0.840 nan 8.280 nan 0.000 0.444 207 R N 0.760 121.390 120.500 0.216 0.000 2.161 207 R HA 0.084 4.418 4.340 -0.008 0.000 0.213 207 R C -0.585 175.636 176.300 -0.133 0.000 1.055 207 R CA 0.719 56.818 56.100 -0.002 0.000 0.996 207 R CB 0.398 30.591 30.300 -0.178 0.000 0.901 207 R HN 0.589 nan 8.270 nan 0.000 0.456 208 D N -0.570 119.768 120.400 -0.104 0.000 2.812 208 D HA 0.247 4.882 4.640 -0.008 0.000 0.210 208 D C -1.577 174.614 176.300 -0.181 0.000 1.260 208 D CA -0.358 53.520 54.000 -0.204 0.000 0.817 208 D CB 1.417 42.127 40.800 -0.150 0.000 1.694 208 D HN -0.161 nan 8.370 nan 0.000 0.530 209 I N 2.730 123.116 120.570 -0.306 0.000 2.466 209 I HA 0.403 4.568 4.170 -0.008 0.000 0.289 209 I C -0.481 175.611 176.117 -0.042 0.000 1.026 209 I CA -0.700 60.444 61.300 -0.260 0.000 1.078 209 I CB 1.798 39.339 38.000 -0.765 0.000 1.249 209 I HN 0.263 nan 8.210 nan 0.000 0.429 210 K N 5.583 126.036 120.400 0.088 0.000 2.463 210 K HA 0.475 4.790 4.320 -0.008 0.000 0.255 210 K C -1.589 175.171 176.600 0.266 0.000 0.942 210 K CA -0.570 55.800 56.287 0.139 0.000 0.814 210 K CB 2.730 35.269 32.500 0.066 0.000 1.122 210 K HN 0.393 nan 8.250 nan 0.000 0.425 211 F N 3.015 123.053 119.950 0.146 0.000 2.427 211 F HA 0.275 4.797 4.527 -0.009 0.000 0.348 211 F C -0.615 175.281 175.800 0.160 0.000 1.125 211 F CA -0.448 57.640 58.000 0.147 0.000 0.989 211 F CB 1.102 40.140 39.000 0.063 0.000 1.165 211 F HN 0.416 nan 8.300 nan 0.000 0.442 212 E N 7.327 127.336 120.200 -0.319 0.000 2.145 212 E HA 0.365 4.710 4.350 -0.008 0.000 0.262 212 E C -0.779 175.704 176.600 -0.196 0.000 0.883 212 E CA -0.509 55.796 56.400 -0.158 0.000 0.748 212 E CB 1.943 31.597 29.700 -0.077 0.000 1.140 212 E HN 0.540 nan 8.360 nan 0.000 0.417 213 I N 3.119 123.672 120.570 -0.029 0.000 2.395 213 I HA 0.062 4.227 4.170 -0.008 0.000 0.289 213 I C 0.658 176.844 176.117 0.116 0.000 1.023 213 I CA -0.763 60.595 61.300 0.097 0.000 1.350 213 I CB 0.753 38.899 38.000 0.243 0.000 1.409 213 I HN 0.299 nan 8.210 nan 0.000 0.507 214 Q N 3.823 123.719 119.800 0.159 0.000 2.392 214 Q HA 0.169 4.504 4.340 -0.008 0.000 0.262 214 Q C 0.823 176.923 176.000 0.166 0.000 1.003 214 Q CA 0.240 56.115 55.803 0.119 0.000 0.888 214 Q CB 1.282 30.112 28.738 0.152 0.000 1.260 214 Q HN 0.931 nan 8.270 nan 0.000 0.435 215 G N 0.866 109.644 108.800 -0.036 0.000 3.342 215 G HA2 0.105 4.060 3.960 -0.008 0.000 0.252 215 G HA3 0.105 4.060 3.960 -0.008 0.000 0.252 215 G C -0.224 174.323 174.900 -0.588 0.000 1.011 215 G CA -0.146 44.912 45.100 -0.069 0.000 0.869 215 G HN 0.642 nan 8.290 nan 0.000 0.514 216 D N 0.000 119.968 120.400 -0.721 0.000 6.856 216 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 216 D CA 0.000 53.631 54.000 -0.615 0.000 0.868 216 D CB 0.000 40.243 40.800 -0.928 0.000 0.688 216 D HN 0.000 nan 8.370 nan 0.000 0.683