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 1r1c_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNFVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DFLKPDDSRV IAQTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEHWMF FCTFPGHSAL MKGTLTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.510 177.584 -0.124 0.000 1.274 1 A CA 0.000 51.959 52.037 -0.131 0.000 0.836 1 A CB 0.000 18.909 19.000 -0.151 0.000 0.831 2 E N -0.719 119.395 120.200 -0.143 0.000 2.184 2 E HA 0.187 4.537 4.350 -0.000 0.000 0.194 2 E C 0.387 176.900 176.600 -0.145 0.000 0.978 2 E CA 0.692 57.024 56.400 -0.112 0.000 0.998 2 E CB 0.535 30.182 29.700 -0.088 0.000 1.240 2 E HN 0.540 nan 8.360 nan 0.000 0.492 3 c N 2.095 120.571 118.600 -0.206 0.000 3.093 3 c HA 0.448 5.018 4.570 -0.000 0.000 0.515 3 c C 0.262 173.799 174.090 -0.923 0.000 1.253 3 c CA -0.190 55.960 56.329 -0.298 0.000 1.476 3 c CB -2.194 40.212 42.510 -0.173 0.000 1.873 3 c HN 0.282 nan 8.230 nan 0.000 0.632 4 S N -0.298 114.850 115.700 -0.920 0.000 2.615 4 S HA 0.788 5.258 4.470 -0.000 0.000 0.269 4 S C -1.416 172.854 174.600 -0.551 0.000 1.161 4 S CA -0.545 57.008 58.200 -1.078 0.000 0.817 4 S CB 1.718 64.579 63.200 -0.565 0.000 1.131 4 S HN 0.539 nan 8.310 nan 0.000 0.467 5 V N 1.230 120.936 119.914 -0.347 0.000 3.000 5 V HA 0.586 4.706 4.120 -0.000 0.000 0.300 5 V C -2.199 173.804 176.094 -0.151 0.000 1.251 5 V CA -0.622 61.617 62.300 -0.101 0.000 0.972 5 V CB 2.208 34.082 31.823 0.084 0.000 1.065 5 V HN 1.050 nan 8.190 nan 0.000 0.431 6 D N 6.060 126.393 120.400 -0.111 0.000 2.193 6 D HA 0.566 5.206 4.640 -0.000 0.000 0.244 6 D C -0.515 175.724 176.300 -0.102 0.000 1.064 6 D CA -0.067 53.868 54.000 -0.107 0.000 0.845 6 D CB 1.839 42.600 40.800 -0.065 0.000 1.148 6 D HN 0.391 nan 8.370 nan 0.000 0.464 7 I N 1.228 121.725 120.570 -0.123 0.000 2.530 7 I HA 0.258 4.428 4.170 -0.000 0.000 0.297 7 I C 0.179 176.317 176.117 0.036 0.000 1.011 7 I CA -0.815 60.434 61.300 -0.086 0.000 1.107 7 I CB 1.398 39.261 38.000 -0.227 0.000 1.285 7 I HN 0.132 nan 8.210 nan 0.000 0.436 8 Q N 2.957 122.819 119.800 0.103 0.000 2.316 8 Q HA 0.674 5.014 4.340 -0.000 0.000 0.264 8 Q C 0.043 176.159 176.000 0.194 0.000 0.987 8 Q CA -0.593 55.287 55.803 0.129 0.000 0.852 8 Q CB 2.569 31.357 28.738 0.083 0.000 1.287 8 Q HN 0.881 nan 8.270 nan 0.000 0.448 9 G N 2.218 111.063 108.800 0.074 0.000 2.422 9 G HA2 0.394 4.354 3.960 -0.000 0.000 0.317 9 G HA3 0.394 4.354 3.960 -0.000 0.000 0.317 9 G C -0.601 174.051 174.900 -0.414 0.000 1.210 9 G CA -0.441 44.468 45.100 -0.318 0.000 0.930 9 G HN 0.652 nan 8.290 nan 0.000 0.468 10 N N 0.692 119.210 118.700 -0.303 0.000 2.776 10 N HA 0.294 5.033 4.740 -0.000 0.000 0.319 10 N C 0.128 175.645 175.510 0.012 0.000 1.316 10 N CA -0.880 52.092 53.050 -0.130 0.000 0.890 10 N CB 0.710 39.182 38.487 -0.025 0.000 1.165 10 N HN 0.131 nan 8.380 nan 0.000 0.596 11 D N -1.282 119.182 120.400 0.105 0.000 2.347 11 D HA -0.017 4.623 4.640 -0.000 0.000 0.215 11 D C 0.460 176.765 176.300 0.008 0.000 0.976 11 D CA 0.910 54.971 54.000 0.102 0.000 0.884 11 D CB -0.036 40.822 40.800 0.096 0.000 0.915 11 D HN 0.463 nan 8.370 nan 0.000 0.526 12 Q N -0.394 119.388 119.800 -0.029 0.000 2.246 12 Q HA 0.294 4.634 4.340 -0.000 0.000 0.202 12 Q C 0.416 176.338 176.000 -0.130 0.000 0.883 12 Q CA -0.190 55.574 55.803 -0.064 0.000 0.952 12 Q CB 0.027 28.738 28.738 -0.046 0.000 1.078 12 Q HN 0.088 nan 8.270 nan 0.000 0.493 13 M N 0.016 119.508 119.600 -0.180 0.000 2.503 13 M HA -0.318 4.162 4.480 -0.000 0.000 0.208 13 M C -1.403 174.686 176.300 -0.351 0.000 0.434 13 M CA 0.552 55.647 55.300 -0.343 0.000 0.551 13 M CB -0.681 31.669 32.600 -0.418 0.000 2.025 13 M HN 0.208 nan 8.290 nan 0.000 0.827 14 Q N -0.292 119.311 119.800 -0.327 0.000 2.377 14 Q HA 0.680 5.020 4.340 -0.000 0.000 0.271 14 Q C -1.020 174.794 176.000 -0.311 0.000 1.077 14 Q CA -0.699 54.952 55.803 -0.254 0.000 0.820 14 Q CB 1.651 30.327 28.738 -0.103 0.000 1.347 14 Q HN 0.290 nan 8.270 nan 0.000 0.444 15 F N 1.784 121.684 119.950 -0.084 0.000 2.375 15 F HA 0.147 4.674 4.527 -0.000 0.000 0.333 15 F C 1.411 177.230 175.800 0.033 0.000 1.104 15 F CA -0.856 57.147 58.000 0.006 0.000 1.149 15 F CB 0.758 39.871 39.000 0.188 0.000 1.190 15 F HN 0.598 nan 8.300 nan 0.000 0.533 16 N N -0.388 118.468 118.700 0.260 0.000 2.461 16 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 16 N C 0.188 175.787 175.510 0.149 0.000 1.134 16 N CA 0.417 53.554 53.050 0.146 0.000 0.878 16 N CB 0.116 38.660 38.487 0.095 0.000 0.972 16 N HN 0.547 nan 8.380 nan 0.000 0.456 17 T N -0.521 114.158 114.554 0.208 0.000 2.864 17 T HA 0.330 4.680 4.350 -0.000 0.000 0.299 17 T C -0.487 174.404 174.700 0.320 0.000 1.166 17 T CA -0.830 61.389 62.100 0.198 0.000 1.007 17 T CB 1.118 70.069 68.868 0.138 0.000 1.219 17 T HN 0.350 nan 8.240 nan 0.000 0.506 18 N N 0.950 119.805 118.700 0.259 0.000 2.159 18 N HA 0.451 5.191 4.740 -0.000 0.000 0.217 18 N C -0.057 175.605 175.510 0.252 0.000 1.223 18 N CA -0.711 52.483 53.050 0.240 0.000 0.896 18 N CB 0.954 39.499 38.487 0.096 0.000 1.064 18 N HN 0.571 nan 8.380 nan 0.000 0.518 19 A N 1.089 124.075 122.820 0.276 0.000 2.422 19 A HA 0.696 5.016 4.320 -0.000 0.000 0.302 19 A C -1.247 176.460 177.584 0.206 0.000 1.041 19 A CA -0.592 51.592 52.037 0.245 0.000 0.708 19 A CB 1.432 20.510 19.000 0.130 0.000 1.257 19 A HN 0.229 nan 8.150 nan 0.000 0.414 20 I N 1.833 122.512 120.570 0.181 0.000 2.498 20 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 20 I C -0.189 175.931 176.117 0.006 0.000 1.032 20 I CA -0.428 60.902 61.300 0.051 0.000 1.073 20 I CB 2.772 40.745 38.000 -0.045 0.000 1.251 20 I HN 0.731 nan 8.210 nan 0.000 0.426 21 T N 3.456 117.997 114.554 -0.021 0.000 2.885 21 T HA 0.686 5.036 4.350 -0.000 0.000 0.285 21 T C -0.517 174.112 174.700 -0.120 0.000 1.019 21 T CA -0.856 61.213 62.100 -0.052 0.000 1.010 21 T CB 2.223 71.090 68.868 -0.001 0.000 1.022 21 T HN 0.424 nan 8.240 nan 0.000 0.466 22 V N 0.020 119.837 119.914 -0.163 0.000 2.638 22 V HA 0.476 4.596 4.120 -0.000 0.000 0.306 22 V C -0.644 175.426 176.094 -0.040 0.000 1.052 22 V CA -0.952 61.269 62.300 -0.131 0.000 0.885 22 V CB 1.821 33.404 31.823 -0.401 0.000 0.999 22 V HN 0.973 nan 8.190 nan 0.000 0.424 23 D N 3.719 124.142 120.400 0.037 0.000 2.586 23 D HA 0.002 4.642 4.640 -0.000 0.000 0.234 23 D C 1.055 177.361 176.300 0.010 0.000 1.132 23 D CA 0.482 54.498 54.000 0.027 0.000 0.860 23 D CB 1.584 42.413 40.800 0.047 0.000 1.159 23 D HN 0.717 nan 8.370 nan 0.000 0.490 24 K N 1.537 121.932 120.400 -0.009 0.000 2.077 24 K HA -0.234 4.086 4.320 -0.000 0.000 0.213 24 K C 2.084 178.684 176.600 -0.000 0.000 1.051 24 K CA 1.863 58.141 56.287 -0.016 0.000 0.929 24 K CB -0.394 32.095 32.500 -0.018 0.000 0.715 24 K HN 0.516 nan 8.250 nan 0.000 0.451 25 S N -0.134 115.570 115.700 0.006 0.000 2.383 25 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 25 S C 0.987 175.597 174.600 0.017 0.000 1.030 25 S CA 0.849 59.054 58.200 0.009 0.000 1.002 25 S CB -0.792 62.412 63.200 0.007 0.000 0.829 25 S HN 0.276 nan 8.310 nan 0.000 0.467 26 c N 2.816 121.435 118.600 0.033 0.000 2.633 26 c HA 0.305 4.875 4.570 -0.000 0.000 0.415 26 c C 1.665 175.780 174.090 0.041 0.000 1.393 26 c CA -0.333 56.024 56.329 0.046 0.000 1.700 26 c CB 0.038 42.616 42.510 0.114 0.000 2.541 26 c HN 0.547 nan 8.230 nan 0.000 0.603 27 K N 0.763 121.179 120.400 0.027 0.000 2.211 27 K HA 0.061 4.381 4.320 -0.000 0.000 0.201 27 K C 0.800 177.429 176.600 0.049 0.000 1.052 27 K CA 1.186 57.494 56.287 0.034 0.000 0.973 27 K CB 0.071 32.584 32.500 0.022 0.000 0.766 27 K HN 0.723 nan 8.250 nan 0.000 0.466 28 Q N -1.198 118.614 119.800 0.021 0.000 2.433 28 Q HA 0.451 4.791 4.340 -0.000 0.000 0.279 28 Q C -1.414 174.551 176.000 -0.058 0.000 1.105 28 Q CA -0.904 54.889 55.803 -0.016 0.000 0.815 28 Q CB 2.222 30.930 28.738 -0.051 0.000 1.403 28 Q HN -0.010 nan 8.270 nan 0.000 0.435 29 F N -0.021 119.661 119.950 -0.447 0.000 2.569 29 F HA 0.426 4.953 4.527 -0.000 0.000 0.312 29 F C -0.959 174.397 175.800 -0.740 0.000 1.109 29 F CA -0.288 57.380 58.000 -0.553 0.000 0.919 29 F CB 2.264 40.922 39.000 -0.570 0.000 1.211 29 F HN 0.303 nan 8.300 nan 0.000 0.446 30 T N 5.024 119.073 114.554 -0.842 0.000 2.770 30 T HA 0.545 4.895 4.350 -0.000 0.000 0.283 30 T C -1.037 173.407 174.700 -0.428 0.000 0.988 30 T CA -0.495 61.293 62.100 -0.519 0.000 0.957 30 T CB 1.306 69.932 68.868 -0.404 0.000 0.930 30 T HN 0.312 nan 8.240 nan 0.000 0.443 31 V N 5.213 125.007 119.914 -0.200 0.000 2.398 31 V HA 0.428 4.548 4.120 -0.000 0.000 0.286 31 V C -0.174 175.757 176.094 -0.271 0.000 1.026 31 V CA -1.027 61.102 62.300 -0.285 0.000 0.868 31 V CB 1.263 32.731 31.823 -0.591 0.000 0.982 31 V HN 0.764 nan 8.190 nan 0.000 0.443 32 N N 4.517 123.069 118.700 -0.246 0.000 2.446 32 N HA 0.482 5.221 4.740 -0.000 0.000 0.265 32 N C -0.939 174.494 175.510 -0.128 0.000 0.975 32 N CA -0.399 52.557 53.050 -0.155 0.000 0.928 32 N CB 2.405 40.821 38.487 -0.119 0.000 1.160 32 N HN 0.562 nan 8.380 nan 0.000 0.495 33 L N 2.060 123.240 121.223 -0.071 0.000 2.309 33 L HA 0.575 4.915 4.340 -0.000 0.000 0.282 33 L C 0.002 176.919 176.870 0.079 0.000 1.036 33 L CA -0.170 54.675 54.840 0.009 0.000 0.806 33 L CB 1.137 43.251 42.059 0.092 0.000 1.220 33 L HN 0.587 nan 8.230 nan 0.000 0.429 34 S N 2.461 118.227 115.700 0.110 0.000 2.632 34 S HA 0.563 5.033 4.470 -0.000 0.000 0.289 34 S C -1.008 173.725 174.600 0.221 0.000 1.115 34 S CA -0.691 57.593 58.200 0.141 0.000 0.889 34 S CB 1.523 64.779 63.200 0.093 0.000 1.116 34 S HN 0.759 nan 8.310 nan 0.000 0.486 35 H N 2.151 121.294 119.070 0.121 0.000 2.854 35 H HA 0.514 5.071 4.556 0.000 0.000 0.275 35 H C -2.966 172.418 175.328 0.094 0.000 1.198 35 H CA -2.011 54.123 56.048 0.143 0.000 1.489 35 H CB 1.148 31.010 29.762 0.166 0.000 1.519 35 H HN 0.497 nan 8.280 nan 0.000 0.503 36 P HA 0.385 nan 4.420 nan 0.000 0.272 36 P C 0.292 177.764 177.300 0.288 0.000 1.230 36 P CA 0.561 63.794 63.100 0.223 0.000 0.788 36 P CB 1.353 33.133 31.700 0.133 0.000 0.949 37 G N 2.063 110.957 108.800 0.156 0.000 2.603 37 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 37 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 37 G C -0.132 174.799 174.900 0.051 0.000 1.286 37 G CA -0.033 45.155 45.100 0.146 0.000 0.871 37 G HN 0.663 nan 8.290 nan 0.000 0.568 38 N N -1.333 117.380 118.700 0.021 0.000 2.143 38 N HA 0.252 4.992 4.740 -0.000 0.000 0.222 38 N C 0.559 176.029 175.510 -0.066 0.000 1.264 38 N CA -0.123 52.907 53.050 -0.034 0.000 0.897 38 N CB 0.290 38.773 38.487 -0.007 0.000 1.092 38 N HN 0.641 nan 8.380 nan 0.000 0.516 39 L N 1.413 122.594 121.223 -0.069 0.000 2.395 39 L HA 0.491 4.831 4.340 -0.000 0.000 0.269 39 L C -2.019 174.753 176.870 -0.164 0.000 1.133 39 L CA -1.929 52.865 54.840 -0.077 0.000 0.812 39 L CB 0.669 42.710 42.059 -0.031 0.000 1.125 39 L HN -0.063 nan 8.230 nan 0.000 0.452 40 P HA 0.081 nan 4.420 nan 0.000 0.274 40 P C -0.291 176.967 177.300 -0.069 0.000 1.246 40 P CA -0.635 62.414 63.100 -0.085 0.000 0.795 40 P CB 0.643 32.325 31.700 -0.031 0.000 1.006 41 K N 1.613 121.998 120.400 -0.026 0.000 2.211 41 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 41 K C 1.044 177.749 176.600 0.174 0.000 1.050 41 K CA 1.458 57.772 56.287 0.045 0.000 0.945 41 K CB -0.647 31.896 32.500 0.073 0.000 0.732 41 K HN 0.306 nan 8.250 nan 0.000 0.451 42 N N 1.080 119.875 118.700 0.159 0.000 2.515 42 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 42 N C 1.323 177.047 175.510 0.358 0.000 1.109 42 N CA 0.602 53.830 53.050 0.297 0.000 0.903 42 N CB 0.247 38.831 38.487 0.162 0.000 0.969 42 N HN 0.147 nan 8.380 nan 0.000 0.450 43 V N -0.349 119.639 119.914 0.122 0.000 2.908 43 V HA 0.230 4.350 4.120 -0.000 0.000 0.240 43 V C 0.816 176.766 176.094 -0.239 0.000 1.117 43 V CA 0.723 63.045 62.300 0.036 0.000 1.133 43 V CB -0.006 31.826 31.823 0.015 0.000 0.857 43 V HN 0.269 nan 8.190 nan 0.000 0.478 44 M N 0.803 120.196 119.600 -0.344 0.000 4.045 44 M HA 0.518 4.998 4.480 -0.000 0.000 0.498 44 M C 0.157 176.119 176.300 -0.563 0.000 1.896 44 M CA -0.446 54.589 55.300 -0.441 0.000 0.626 44 M CB 0.215 32.731 32.600 -0.138 0.000 1.458 44 M HN 0.140 nan 8.290 nan 0.000 0.556 45 G N 0.562 108.972 108.800 -0.650 0.000 2.527 45 G HA2 0.475 4.435 3.960 -0.000 0.000 0.248 45 G HA3 0.475 4.435 3.960 -0.000 0.000 0.248 45 G C -0.850 173.878 174.900 -0.286 0.000 1.231 45 G CA -0.057 44.918 45.100 -0.209 0.000 0.838 45 G HN 0.629 nan 8.290 nan 0.000 0.570 46 H N 0.099 119.330 119.070 0.268 0.000 2.930 46 H HA 0.372 4.928 4.556 0.000 0.000 0.371 46 H C -0.418 175.091 175.328 0.301 0.000 1.169 46 H CA -0.842 55.359 56.048 0.256 0.000 1.157 46 H CB 2.366 32.221 29.762 0.156 0.000 1.789 46 H HN 0.691 nan 8.280 nan 0.000 0.547 47 N N 0.469 119.450 118.700 0.469 0.000 2.509 47 N HA 0.326 5.066 4.740 -0.000 0.000 0.280 47 N C -1.590 174.202 175.510 0.470 0.000 1.306 47 N CA -0.880 52.407 53.050 0.394 0.000 0.782 47 N CB 1.667 40.327 38.487 0.287 0.000 1.493 47 N HN 0.385 nan 8.380 nan 0.000 0.498 48 F N 0.688 120.760 119.950 0.203 0.000 2.388 48 F HA 0.685 5.211 4.527 -0.000 0.000 0.358 48 F C -1.317 174.452 175.800 -0.052 0.000 1.122 48 F CA -0.577 57.486 58.000 0.105 0.000 1.056 48 F CB 0.931 39.934 39.000 0.005 0.000 1.155 48 F HN 0.268 nan 8.300 nan 0.000 0.461 49 V N 7.432 126.927 119.914 -0.698 0.000 2.638 49 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 49 V C -1.163 174.294 176.094 -1.062 0.000 1.052 49 V CA -0.816 61.049 62.300 -0.725 0.000 0.885 49 V CB 1.835 33.246 31.823 -0.686 0.000 0.999 49 V HN 0.691 nan 8.190 nan 0.000 0.424 50 L N 4.715 125.553 121.223 -0.641 0.000 2.365 50 L HA 0.943 5.283 4.340 -0.000 0.000 0.273 50 L C -0.089 176.565 176.870 -0.360 0.000 1.000 50 L CA 0.477 55.021 54.840 -0.492 0.000 0.819 50 L CB 2.064 43.841 42.059 -0.470 0.000 1.284 50 L HN 0.928 nan 8.230 nan 0.000 0.418 51 S N 0.876 116.458 115.700 -0.197 0.000 2.615 51 S HA 0.657 5.127 4.470 -0.000 0.000 0.269 51 S C -0.323 174.202 174.600 -0.124 0.000 1.161 51 S CA -0.187 57.911 58.200 -0.170 0.000 0.817 51 S CB 1.037 64.275 63.200 0.062 0.000 1.131 51 S HN 0.883 nan 8.310 nan 0.000 0.467 52 T N -1.061 113.421 114.554 -0.121 0.000 2.748 52 T HA 0.552 4.902 4.350 -0.000 0.000 0.304 52 T C 1.551 176.299 174.700 0.080 0.000 1.041 52 T CA -0.092 62.045 62.100 0.062 0.000 1.033 52 T CB 0.139 69.054 68.868 0.078 0.000 0.995 52 T HN 1.464 nan 8.240 nan 0.000 0.536 53 A N 0.499 123.381 122.820 0.103 0.000 2.067 53 A HA 0.392 4.712 4.320 -0.000 0.000 0.217 53 A C 2.475 180.058 177.584 -0.001 0.000 1.156 53 A CA 1.071 53.138 52.037 0.049 0.000 0.683 53 A CB -1.156 17.877 19.000 0.056 0.000 0.808 53 A HN 1.189 nan 8.150 nan 0.000 0.455 54 A N -0.863 121.965 122.820 0.013 0.000 2.169 54 A HA 0.066 4.386 4.320 -0.000 0.000 0.212 54 A C 1.450 179.020 177.584 -0.022 0.000 1.153 54 A CA 1.213 53.246 52.037 -0.007 0.000 0.756 54 A CB -0.145 18.860 19.000 0.008 0.000 0.813 54 A HN 0.329 nan 8.150 nan 0.000 0.471 55 D N -1.005 119.384 120.400 -0.019 0.000 2.346 55 D HA 0.003 4.643 4.640 -0.000 0.000 0.206 55 D C 1.746 178.011 176.300 -0.058 0.000 1.001 55 D CA 0.605 54.589 54.000 -0.026 0.000 0.871 55 D CB -0.075 40.716 40.800 -0.015 0.000 0.943 55 D HN 0.528 nan 8.370 nan 0.000 0.518 56 M N 0.425 119.960 119.600 -0.108 0.000 2.073 56 M HA -0.298 4.182 4.480 -0.000 0.000 0.258 56 M C 2.039 178.132 176.300 -0.346 0.000 1.070 56 M CA 1.710 56.823 55.300 -0.312 0.000 1.103 56 M CB 0.096 32.453 32.600 -0.404 0.000 1.321 56 M HN -0.201 nan 8.290 nan 0.000 0.405 57 Q N 0.210 119.877 119.800 -0.222 0.000 2.167 57 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 57 Q C 1.909 177.830 176.000 -0.131 0.000 0.970 57 Q CA 2.183 57.873 55.803 -0.189 0.000 0.855 57 Q CB -0.998 27.662 28.738 -0.131 0.000 0.911 57 Q HN 0.670 nan 8.270 nan 0.000 0.438 58 G N -0.425 108.320 108.800 -0.091 0.000 2.421 58 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 58 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 58 G C 1.435 176.317 174.900 -0.030 0.000 1.171 58 G CA 1.140 46.210 45.100 -0.050 0.000 0.775 58 G HN 0.308 nan 8.290 nan 0.000 0.543 59 V N 0.567 120.468 119.914 -0.021 0.000 2.287 59 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 59 V C 3.015 179.144 176.094 0.058 0.000 1.053 59 V CA 1.621 63.954 62.300 0.055 0.000 1.027 59 V CB -0.660 31.271 31.823 0.181 0.000 0.646 59 V HN 0.246 nan 8.190 nan 0.000 0.447 60 V N -0.132 119.755 119.914 -0.045 0.000 2.295 60 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 60 V C 2.590 178.665 176.094 -0.032 0.000 1.049 60 V CA 2.649 64.922 62.300 -0.045 0.000 1.024 60 V CB -1.027 30.690 31.823 -0.178 0.000 0.648 60 V HN 0.609 nan 8.190 nan 0.000 0.447 61 T N 0.048 114.574 114.554 -0.048 0.000 2.652 61 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 61 T C 1.629 176.322 174.700 -0.012 0.000 1.039 61 T CA 1.872 63.950 62.100 -0.037 0.000 1.153 61 T CB -0.423 68.422 68.868 -0.039 0.000 0.863 61 T HN 0.508 nan 8.240 nan 0.000 0.428 62 D N 0.737 121.138 120.400 0.002 0.000 2.178 62 D HA 0.019 4.659 4.640 -0.000 0.000 0.202 62 D C 2.315 178.640 176.300 0.041 0.000 0.974 62 D CA 0.978 54.988 54.000 0.017 0.000 0.841 62 D CB -0.889 39.920 40.800 0.015 0.000 0.953 62 D HN 0.470 nan 8.370 nan 0.000 0.478 63 G N 1.325 110.161 108.800 0.060 0.000 2.459 63 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.217 63 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.217 63 G C 1.617 176.600 174.900 0.139 0.000 1.183 63 G CA 1.136 46.301 45.100 0.109 0.000 0.776 63 G HN 0.245 nan 8.290 nan 0.000 0.552 64 M N 1.075 120.702 119.600 0.044 0.000 2.088 64 M HA -0.088 4.392 4.480 -0.000 0.000 0.256 64 M C 2.704 179.051 176.300 0.078 0.000 1.071 64 M CA 2.426 57.718 55.300 -0.012 0.000 1.097 64 M CB -0.195 32.346 32.600 -0.098 0.000 1.315 64 M HN 0.246 nan 8.290 nan 0.000 0.406 65 A N -0.934 121.912 122.820 0.043 0.000 2.019 65 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 65 A C 2.109 179.722 177.584 0.049 0.000 1.164 65 A CA 2.038 54.096 52.037 0.036 0.000 0.644 65 A CB -0.886 18.123 19.000 0.015 0.000 0.805 65 A HN 0.651 nan 8.150 nan 0.000 0.449 66 S N -1.137 114.604 115.700 0.068 0.000 2.423 66 S HA 0.346 4.816 4.470 -0.000 0.000 0.231 66 S C 1.144 175.744 174.600 0.001 0.000 1.014 66 S CA 0.816 59.036 58.200 0.035 0.000 0.965 66 S CB -0.528 62.695 63.200 0.037 0.000 0.785 66 S HN 1.777 nan 8.310 nan 0.000 0.495 67 G N 0.675 109.506 108.800 0.051 0.000 2.690 67 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 67 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 67 G C 0.091 174.584 174.900 -0.679 0.000 1.277 67 G CA -0.271 44.754 45.100 -0.126 0.000 0.799 67 G HN 0.305 nan 8.290 nan 0.000 0.613 68 L N 0.192 120.726 121.223 -1.147 0.000 2.021 68 L HA -0.054 4.285 4.340 -0.000 0.000 0.215 68 L C 2.274 178.772 176.870 -0.620 0.000 1.074 68 L CA 3.174 57.199 54.840 -1.359 0.000 0.760 68 L CB -0.469 41.186 42.059 -0.672 0.000 0.889 68 L HN 0.673 nan 8.230 nan 0.000 0.433 69 D N -0.296 119.890 120.400 -0.358 0.000 2.311 69 D HA -0.158 4.482 4.640 -0.000 0.000 0.212 69 D C 1.548 177.744 176.300 -0.173 0.000 0.972 69 D CA 1.098 54.977 54.000 -0.202 0.000 0.887 69 D CB 0.030 40.752 40.800 -0.131 0.000 0.915 69 D HN 0.435 nan 8.370 nan 0.000 0.497 70 K N 0.311 120.583 120.400 -0.212 0.000 2.498 70 K HA 0.030 4.350 4.320 -0.000 0.000 0.207 70 K C -0.477 176.059 176.600 -0.107 0.000 1.033 70 K CA -0.131 56.083 56.287 -0.122 0.000 1.138 70 K CB 0.890 33.343 32.500 -0.080 0.000 0.860 70 K HN -0.213 nan 8.250 nan 0.000 0.490 71 D N -0.317 119.969 120.400 -0.189 0.000 3.012 71 D HA -0.208 4.432 4.640 -0.000 0.000 0.222 71 D C -0.695 175.643 176.300 0.063 0.000 1.167 71 D CA 0.900 54.852 54.000 -0.081 0.000 0.854 71 D CB -1.195 39.618 40.800 0.021 0.000 1.107 71 D HN 0.288 nan 8.370 nan 0.000 0.421 72 F N -2.364 117.574 119.950 -0.019 0.000 3.080 72 F HA -0.268 4.259 4.527 0.000 0.000 0.292 72 F C 0.234 176.037 175.800 0.004 0.000 0.891 72 F CA 0.515 58.490 58.000 -0.042 0.000 1.086 72 F CB -1.567 37.380 39.000 -0.090 0.000 1.095 72 F HN 0.188 nan 8.300 nan 0.000 0.633 73 L N 0.315 121.620 121.223 0.138 0.000 2.409 73 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 73 L C 0.320 177.226 176.870 0.060 0.000 0.980 73 L CA -1.020 53.881 54.840 0.102 0.000 0.826 73 L CB 2.036 44.146 42.059 0.085 0.000 1.268 73 L HN 0.117 nan 8.230 nan 0.000 0.407 74 K N 4.628 125.061 120.400 0.054 0.000 2.448 74 K HA 0.207 4.527 4.320 -0.000 0.000 0.278 74 K C -2.374 174.239 176.600 0.022 0.000 1.009 74 K CA -0.834 55.472 56.287 0.031 0.000 0.995 74 K CB 0.618 33.134 32.500 0.027 0.000 0.917 74 K HN 0.140 nan 8.250 nan 0.000 0.481 75 P HA -0.042 nan 4.420 nan 0.000 0.265 75 P C -1.216 176.088 177.300 0.007 0.000 1.193 75 P CA 0.272 63.377 63.100 0.008 0.000 0.765 75 P CB 0.425 32.126 31.700 0.002 0.000 0.823 76 D N 1.963 122.367 120.400 0.007 0.000 2.956 76 D HA -0.256 4.384 4.640 -0.000 0.000 0.206 76 D C -0.459 175.843 176.300 0.002 0.000 1.269 76 D CA 0.627 54.630 54.000 0.005 0.000 0.694 76 D CB -1.067 39.735 40.800 0.004 0.000 0.910 76 D HN 0.199 nan 8.370 nan 0.000 0.389 77 D N 0.509 120.911 120.400 0.004 0.000 2.343 77 D HA 0.108 4.748 4.640 -0.000 0.000 0.255 77 D C 0.779 177.074 176.300 -0.008 0.000 1.187 77 D CA 0.054 54.056 54.000 0.002 0.000 0.875 77 D CB 0.910 41.717 40.800 0.012 0.000 1.136 77 D HN 0.255 nan 8.370 nan 0.000 0.469 78 S N 3.884 119.578 115.700 -0.010 0.000 2.515 78 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 78 S C 1.594 176.174 174.600 -0.033 0.000 0.987 78 S CA 0.393 58.582 58.200 -0.018 0.000 0.936 78 S CB 0.136 63.329 63.200 -0.011 0.000 0.766 78 S HN 0.532 nan 8.310 nan 0.000 0.528 79 R N 0.815 121.297 120.500 -0.030 0.000 2.200 79 R HA 0.180 4.520 4.340 -0.000 0.000 0.208 79 R C -0.041 176.216 176.300 -0.073 0.000 1.033 79 R CA 0.137 56.212 56.100 -0.043 0.000 1.000 79 R CB -0.140 30.150 30.300 -0.016 0.000 0.906 79 R HN 0.204 nan 8.270 nan 0.000 0.462 80 V N 2.096 121.972 119.914 -0.063 0.000 2.470 80 V HA -0.003 4.117 4.120 -0.000 0.000 0.276 80 V C 1.411 177.396 176.094 -0.181 0.000 1.040 80 V CA 0.346 62.585 62.300 -0.102 0.000 1.008 80 V CB 1.012 32.798 31.823 -0.061 0.000 0.990 80 V HN 0.196 nan 8.190 nan 0.000 0.477 81 I N 4.082 124.463 120.570 -0.316 0.000 2.500 81 I HA 0.180 4.350 4.170 -0.000 0.000 0.252 81 I C 1.029 176.932 176.117 -0.356 0.000 1.142 81 I CA 1.149 62.192 61.300 -0.428 0.000 1.451 81 I CB 0.098 37.597 38.000 -0.835 0.000 1.093 81 I HN 0.716 nan 8.210 nan 0.000 0.430 82 A N 0.652 123.277 122.820 -0.325 0.000 2.594 82 A HA 0.703 5.023 4.320 -0.000 0.000 0.296 82 A C -1.351 176.186 177.584 -0.078 0.000 1.061 82 A CA -0.565 51.364 52.037 -0.181 0.000 0.689 82 A CB 1.267 20.084 19.000 -0.304 0.000 1.280 82 A HN 0.159 nan 8.150 nan 0.000 0.406 83 Q N 0.021 119.844 119.800 0.039 0.000 2.426 83 Q HA 0.717 5.057 4.340 -0.000 0.000 0.278 83 Q C -0.660 175.418 176.000 0.130 0.000 1.007 83 Q CA -0.401 55.443 55.803 0.068 0.000 0.850 83 Q CB 1.692 30.443 28.738 0.021 0.000 1.427 83 Q HN 1.105 nan 8.270 nan 0.000 0.391 84 T N -1.412 113.245 114.554 0.172 0.000 2.893 84 T HA 0.550 4.900 4.350 -0.000 0.000 0.279 84 T C 0.078 174.859 174.700 0.135 0.000 0.991 84 T CA -0.803 61.390 62.100 0.156 0.000 0.950 84 T CB 1.182 70.161 68.868 0.184 0.000 1.223 84 T HN 0.759 nan 8.240 nan 0.000 0.585 85 K N -0.002 120.471 120.400 0.120 0.000 2.102 85 K HA 0.459 4.779 4.320 -0.000 0.000 0.244 85 K C -0.507 176.186 176.600 0.155 0.000 1.021 85 K CA -0.934 55.420 56.287 0.112 0.000 0.913 85 K CB 0.344 32.892 32.500 0.081 0.000 1.062 85 K HN 0.457 nan 8.250 nan 0.000 0.485 86 L N 2.542 123.854 121.223 0.148 0.000 2.313 86 L HA 0.273 4.613 4.340 -0.000 0.000 0.282 86 L C -0.369 176.600 176.870 0.166 0.000 1.092 86 L CA -0.041 54.917 54.840 0.197 0.000 0.831 86 L CB 0.106 42.288 42.059 0.204 0.000 1.159 86 L HN 0.658 nan 8.230 nan 0.000 0.442 87 I N 1.891 122.582 120.570 0.202 0.000 2.740 87 I HA 0.933 5.103 4.170 -0.000 0.000 0.303 87 I C 0.290 176.500 176.117 0.155 0.000 1.044 87 I CA -0.629 60.769 61.300 0.163 0.000 1.064 87 I CB 1.884 39.993 38.000 0.183 0.000 1.249 87 I HN 0.575 nan 8.210 nan 0.000 0.433 88 G N 1.648 110.469 108.800 0.035 0.000 2.795 88 G HA2 0.393 4.353 3.960 -0.000 0.000 0.267 88 G HA3 0.393 4.353 3.960 -0.000 0.000 0.267 88 G C -0.631 174.045 174.900 -0.373 0.000 1.362 88 G CA -0.737 44.274 45.100 -0.148 0.000 1.048 88 G HN 0.811 nan 8.290 nan 0.000 0.547 89 S N -1.013 114.326 115.700 -0.601 0.000 2.593 89 S HA 0.358 4.828 4.470 -0.000 0.000 0.300 89 S C 1.623 176.117 174.600 -0.176 0.000 1.267 89 S CA 1.355 59.254 58.200 -0.501 0.000 1.065 89 S CB -0.293 62.724 63.200 -0.304 0.000 0.807 89 S HN 2.402 nan 8.310 nan 0.000 0.499 90 G N 3.274 112.035 108.800 -0.066 0.000 2.184 90 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.264 90 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.264 90 G C 0.014 174.925 174.900 0.018 0.000 0.975 90 G CA 0.619 45.718 45.100 -0.003 0.000 0.642 90 G HN 0.740 nan 8.290 nan 0.000 0.536 91 E N -0.242 119.975 120.200 0.029 0.000 2.446 91 E HA 0.722 5.072 4.350 -0.000 0.000 0.251 91 E C 0.239 176.890 176.600 0.085 0.000 1.087 91 E CA -0.359 56.069 56.400 0.047 0.000 0.937 91 E CB 1.022 30.747 29.700 0.041 0.000 1.254 91 E HN 0.504 nan 8.360 nan 0.000 0.479 92 K N 0.334 120.781 120.400 0.079 0.000 2.610 92 K HA 0.467 4.787 4.320 -0.000 0.000 0.278 92 K C -2.052 174.590 176.600 0.070 0.000 0.964 92 K CA -0.758 55.577 56.287 0.081 0.000 0.859 92 K CB 1.915 34.448 32.500 0.055 0.000 1.434 92 K HN 0.349 nan 8.250 nan 0.000 0.410 93 D N -0.138 120.303 120.400 0.068 0.000 2.622 93 D HA 0.552 5.192 4.640 -0.000 0.000 0.255 93 D C -1.552 174.765 176.300 0.029 0.000 1.246 93 D CA -0.235 53.798 54.000 0.056 0.000 0.795 93 D CB 2.754 43.603 40.800 0.082 0.000 1.369 93 D HN 0.563 nan 8.370 nan 0.000 0.425 94 S N -0.202 115.509 115.700 0.018 0.000 2.599 94 S HA 0.810 5.280 4.470 -0.000 0.000 0.287 94 S C -1.518 173.096 174.600 0.023 0.000 1.105 94 S CA -0.679 57.514 58.200 -0.011 0.000 0.899 94 S CB 1.984 65.164 63.200 -0.034 0.000 1.100 94 S HN 0.393 nan 8.310 nan 0.000 0.482 95 V N 1.953 121.882 119.914 0.025 0.000 2.851 95 V HA 0.690 4.810 4.120 -0.000 0.000 0.307 95 V C -1.260 174.899 176.094 0.108 0.000 1.129 95 V CA -0.118 62.246 62.300 0.108 0.000 0.932 95 V CB 2.283 34.221 31.823 0.193 0.000 1.024 95 V HN 0.888 nan 8.190 nan 0.000 0.426 96 T N 7.629 122.234 114.554 0.085 0.000 2.807 96 T HA 0.789 5.139 4.350 -0.000 0.000 0.279 96 T C -0.860 173.904 174.700 0.106 0.000 0.993 96 T CA -0.080 61.998 62.100 -0.036 0.000 0.970 96 T CB 0.883 69.704 68.868 -0.079 0.000 0.950 96 T HN 0.690 nan 8.240 nan 0.000 0.441 97 F N -0.507 119.513 119.950 0.117 0.000 2.629 97 F HA 0.707 5.234 4.527 -0.000 0.000 0.316 97 F C -0.554 175.337 175.800 0.152 0.000 1.081 97 F CA -1.582 56.492 58.000 0.123 0.000 0.954 97 F CB 0.704 39.783 39.000 0.132 0.000 1.337 97 F HN 0.180 nan 8.300 nan 0.000 0.474 98 D N 1.146 121.752 120.400 0.343 0.000 2.348 98 D HA 0.162 4.802 4.640 -0.000 0.000 0.253 98 D C 0.807 177.333 176.300 0.378 0.000 1.161 98 D CA 0.014 54.165 54.000 0.252 0.000 0.876 98 D CB 2.228 43.138 40.800 0.183 0.000 1.160 98 D HN 0.483 nan 8.370 nan 0.000 0.459 99 V N 1.911 121.985 119.914 0.268 0.000 3.306 99 V HA -0.108 4.012 4.120 -0.000 0.000 0.264 99 V C 0.419 176.626 176.094 0.188 0.000 1.149 99 V CA 0.591 63.052 62.300 0.268 0.000 1.143 99 V CB -0.223 31.683 31.823 0.139 0.000 0.767 99 V HN 0.521 nan 8.190 nan 0.000 0.476 100 S N 1.660 117.462 115.700 0.171 0.000 2.593 100 S HA 0.026 4.496 4.470 -0.000 0.000 0.300 100 S C 0.097 174.803 174.600 0.176 0.000 1.267 100 S CA 0.293 58.568 58.200 0.125 0.000 1.065 100 S CB 0.253 63.525 63.200 0.120 0.000 0.807 100 S HN 0.318 nan 8.310 nan 0.000 0.499 101 K N 2.285 122.708 120.400 0.037 0.000 2.579 101 K HA 0.534 4.854 4.320 -0.000 0.000 0.225 101 K C -1.365 175.243 176.600 0.013 0.000 0.992 101 K CA -0.370 55.862 56.287 -0.092 0.000 1.018 101 K CB 0.846 33.063 32.500 -0.473 0.000 1.249 101 K HN 0.574 nan 8.250 nan 0.000 0.489 102 L N 1.673 123.042 121.223 0.243 0.000 2.582 102 L HA 0.243 4.583 4.340 -0.000 0.000 0.257 102 L C -1.587 175.400 176.870 0.196 0.000 0.974 102 L CA -0.463 54.469 54.840 0.153 0.000 0.851 102 L CB 1.520 43.634 42.059 0.092 0.000 1.424 102 L HN 0.545 nan 8.230 nan 0.000 0.412 103 K N 1.895 122.374 120.400 0.132 0.000 4.854 103 K HA -0.131 4.189 4.320 -0.000 0.000 0.338 103 K C -0.491 176.171 176.600 0.102 0.000 1.013 103 K CA 1.353 57.694 56.287 0.090 0.000 1.072 103 K CB -1.324 31.214 32.500 0.063 0.000 1.642 103 K HN 0.595 nan 8.250 nan 0.000 0.426 104 E N -0.145 120.128 120.200 0.123 0.000 2.574 104 E HA 0.163 4.513 4.350 -0.000 0.000 0.116 104 E C 0.496 177.180 176.600 0.141 0.000 0.812 104 E CA 0.427 56.900 56.400 0.121 0.000 1.417 104 E CB 0.507 30.282 29.700 0.125 0.000 0.987 104 E HN 1.221 nan 8.360 nan 0.000 0.452 105 G N 0.951 109.814 108.800 0.106 0.000 2.343 105 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.562 105 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.562 105 G C 0.050 174.922 174.900 -0.047 0.000 1.269 105 G CA -0.118 45.009 45.100 0.045 0.000 1.011 105 G HN 0.007 nan 8.290 nan 0.000 0.498 106 E N -0.809 119.284 120.200 -0.177 0.000 2.340 106 E HA 0.122 4.472 4.350 -0.000 0.000 0.194 106 E C 0.367 176.711 176.600 -0.427 0.000 0.996 106 E CA 0.147 56.332 56.400 -0.358 0.000 0.869 106 E CB 0.125 29.569 29.700 -0.427 0.000 0.835 106 E HN 0.464 nan 8.360 nan 0.000 0.493 107 H N -0.328 118.714 119.070 -0.047 0.000 2.519 107 H HA 0.096 4.652 4.556 -0.000 0.000 0.316 107 H C -0.605 174.821 175.328 0.162 0.000 1.065 107 H CA -0.513 55.541 56.048 0.010 0.000 1.264 107 H CB 0.166 29.949 29.762 0.035 0.000 1.413 107 H HN 0.086 nan 8.280 nan 0.000 0.465 108 W N 3.085 124.466 121.300 0.134 0.000 2.375 108 W HA 0.305 4.965 4.660 0.000 0.000 0.336 108 W C 0.178 176.767 176.519 0.116 0.000 1.160 108 W CA -0.891 56.509 57.345 0.092 0.000 1.266 108 W CB 0.861 30.350 29.460 0.049 0.000 1.195 108 W HN 0.371 nan 8.180 nan 0.000 0.599 109 M N 3.915 123.710 119.600 0.326 0.000 2.404 109 M HA 0.397 4.877 4.480 -0.000 0.000 0.338 109 M C -0.725 175.709 176.300 0.224 0.000 1.150 109 M CA -0.938 54.504 55.300 0.238 0.000 1.016 109 M CB 0.859 33.576 32.600 0.194 0.000 1.672 109 M HN 0.332 nan 8.290 nan 0.000 0.448 110 F N 1.675 121.622 119.950 -0.005 0.000 2.508 110 F HA 0.930 5.457 4.527 -0.000 0.000 0.325 110 F C -1.305 174.395 175.800 -0.165 0.000 1.090 110 F CA -1.215 56.519 58.000 -0.444 0.000 0.945 110 F CB 1.114 39.637 39.000 -0.795 0.000 1.156 110 F HN 0.536 nan 8.300 nan 0.000 0.463 111 F N 0.820 120.733 119.950 -0.061 0.000 2.711 111 F HA 0.606 5.133 4.527 -0.000 0.000 0.313 111 F C -1.284 174.689 175.800 0.288 0.000 1.141 111 F CA -1.856 56.225 58.000 0.136 0.000 0.941 111 F CB 0.534 39.541 39.000 0.012 0.000 1.349 111 F HN 0.811 nan 8.300 nan 0.000 0.464 112 C N 1.668 121.261 119.300 0.488 0.000 2.369 112 C HA 0.576 5.036 4.460 -0.000 0.000 0.358 112 C C 1.404 176.626 174.990 0.388 0.000 1.274 112 C CA 0.602 59.850 59.018 0.383 0.000 1.935 112 C CB 0.179 28.084 27.740 0.275 0.000 2.431 112 C HN 0.990 nan 8.230 nan 0.000 0.545 113 T N 2.405 117.154 114.554 0.324 0.000 3.145 113 T HA 0.179 4.529 4.350 -0.000 0.000 0.255 113 T C 0.228 174.937 174.700 0.014 0.000 1.039 113 T CA -0.274 61.966 62.100 0.233 0.000 0.928 113 T CB -0.418 68.602 68.868 0.253 0.000 1.029 113 T HN 0.642 nan 8.240 nan 0.000 0.554 114 F N 3.583 123.426 119.950 -0.178 0.000 2.607 114 F HA 0.268 4.795 4.527 -0.000 0.000 0.374 114 F C -2.113 173.294 175.800 -0.655 0.000 1.104 114 F CA -2.191 55.420 58.000 -0.649 0.000 1.296 114 F CB 0.381 38.890 39.000 -0.818 0.000 1.085 114 F HN -0.002 nan 8.300 nan 0.000 0.584 115 P HA -0.010 nan 4.420 nan 0.000 0.257 115 P C 0.494 177.771 177.300 -0.038 0.000 1.153 115 P CA 1.908 64.713 63.100 -0.491 0.000 0.762 115 P CB 0.075 31.393 31.700 -0.637 0.000 0.743 116 G N 2.603 111.406 108.800 0.004 0.000 2.245 116 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.264 116 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.264 116 G C 1.103 176.131 174.900 0.214 0.000 0.985 116 G CA 0.440 45.602 45.100 0.104 0.000 0.625 116 G HN 0.689 nan 8.290 nan 0.000 0.536 117 H N 0.770 119.887 119.070 0.078 0.000 2.462 117 H HA 0.006 4.562 4.556 -0.000 0.000 0.292 117 H C 2.883 178.220 175.328 0.015 0.000 1.049 117 H CA 1.242 57.321 56.048 0.052 0.000 1.334 117 H CB 0.151 29.976 29.762 0.105 0.000 1.404 117 H HN 0.662 nan 8.280 nan 0.000 0.544 118 S N 0.812 116.600 115.700 0.147 0.000 2.474 118 S HA -0.062 4.408 4.470 -0.000 0.000 0.235 118 S C 2.281 176.889 174.600 0.013 0.000 0.997 118 S CA 0.530 58.782 58.200 0.087 0.000 0.949 118 S CB -0.089 63.120 63.200 0.015 0.000 0.766 118 S HN 0.416 nan 8.310 nan 0.000 0.517 119 A N 1.621 124.442 122.820 0.001 0.000 1.933 119 A HA 0.194 4.514 4.320 -0.000 0.000 0.218 119 A C 2.196 179.761 177.584 -0.031 0.000 1.175 119 A CA 1.332 53.355 52.037 -0.024 0.000 0.628 119 A CB -0.504 18.484 19.000 -0.021 0.000 0.814 119 A HN 0.588 nan 8.150 nan 0.000 0.444 120 L N -2.048 119.151 121.223 -0.039 0.000 2.575 120 L HA 0.280 4.620 4.340 -0.000 0.000 0.228 120 L C 0.515 177.339 176.870 -0.076 0.000 1.075 120 L CA 0.024 54.825 54.840 -0.064 0.000 0.867 120 L CB 0.120 42.122 42.059 -0.095 0.000 1.097 120 L HN 0.273 nan 8.230 nan 0.000 0.485 121 M N 2.504 122.053 119.600 -0.086 0.000 2.480 121 M HA 0.273 4.753 4.480 -0.000 0.000 0.320 121 M C -0.649 175.737 176.300 0.142 0.000 1.141 121 M CA 0.013 55.230 55.300 -0.139 0.000 1.102 121 M CB 0.506 32.781 32.600 -0.542 0.000 1.249 121 M HN -0.008 nan 8.290 nan 0.000 0.446 122 K N 0.782 121.250 120.400 0.114 0.000 2.579 122 K HA 0.940 5.260 4.320 -0.000 0.000 0.284 122 K C -1.145 175.210 176.600 -0.409 0.000 0.990 122 K CA -0.736 55.507 56.287 -0.074 0.000 0.880 122 K CB 2.404 34.876 32.500 -0.046 0.000 1.488 122 K HN 0.499 nan 8.250 nan 0.000 0.425 123 G N -0.005 108.270 108.800 -0.875 0.000 2.489 123 G HA2 0.483 4.443 3.960 -0.000 0.000 0.305 123 G HA3 0.483 4.443 3.960 -0.000 0.000 0.305 123 G C -1.484 173.072 174.900 -0.573 0.000 1.311 123 G CA -0.217 44.346 45.100 -0.895 0.000 0.813 123 G HN 0.911 nan 8.290 nan 0.000 0.480 124 T N -2.080 112.452 114.554 -0.037 0.000 2.908 124 T HA 0.757 5.107 4.350 -0.000 0.000 0.290 124 T C -0.893 174.054 174.700 0.411 0.000 1.034 124 T CA -0.690 61.519 62.100 0.182 0.000 1.010 124 T CB 2.029 70.934 68.868 0.062 0.000 1.068 124 T HN 0.896 nan 8.240 nan 0.000 0.481 125 L N 1.921 123.362 121.223 0.363 0.000 2.372 125 L HA 0.703 5.043 4.340 -0.000 0.000 0.274 125 L C -0.960 175.967 176.870 0.095 0.000 0.988 125 L CA -0.103 54.889 54.840 0.253 0.000 0.833 125 L CB 1.745 44.008 42.059 0.341 0.000 1.236 125 L HN 1.008 nan 8.230 nan 0.000 0.410 126 T N 4.351 118.909 114.554 0.007 0.000 2.903 126 T HA 0.413 4.763 4.350 -0.000 0.000 0.299 126 T C -0.406 174.204 174.700 -0.150 0.000 1.093 126 T CA -0.718 61.330 62.100 -0.086 0.000 1.002 126 T CB 1.841 70.744 68.868 0.058 0.000 1.127 126 T HN 0.358 nan 8.240 nan 0.000 0.488 127 L N 2.866 123.962 121.223 -0.212 0.000 2.737 127 L HA 0.042 4.382 4.340 -0.000 0.000 0.275 127 L C 1.215 178.026 176.870 -0.099 0.000 1.179 127 L CA 0.116 54.856 54.840 -0.168 0.000 0.970 127 L CB -0.262 41.693 42.059 -0.173 0.000 1.268 127 L HN 0.704 nan 8.230 nan 0.000 0.485 128 K N 0.000 120.355 120.400 -0.075 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 128 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 128 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543