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 1vlx_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF 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 0.000 177.535 177.584 -0.082 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 1 A CB 0.000 18.928 19.000 -0.120 0.000 0.831 2 E N 0.070 120.216 120.200 -0.090 0.000 2.166 2 E HA 0.399 4.749 4.350 -0.000 0.000 0.279 2 E C -0.151 176.372 176.600 -0.129 0.000 1.095 2 E CA 0.379 56.732 56.400 -0.079 0.000 0.888 2 E CB -0.088 29.572 29.700 -0.067 0.000 1.041 2 E HN 1.059 nan 8.360 nan 0.000 0.414 3 c N 3.520 122.068 118.600 -0.087 0.000 4.259 3 c HA -0.197 4.373 4.570 -0.000 0.000 0.294 3 c C 0.199 173.896 174.090 -0.655 0.000 1.459 3 c CA 0.986 57.234 56.329 -0.135 0.000 2.016 3 c CB -3.243 39.203 42.510 -0.107 0.000 1.274 3 c HN 0.755 nan 8.230 nan 0.000 0.792 4 S N -2.482 112.823 115.700 -0.658 0.000 2.596 4 S HA 0.842 5.312 4.470 -0.000 0.000 0.270 4 S C -1.122 173.169 174.600 -0.515 0.000 1.155 4 S CA -0.365 57.318 58.200 -0.861 0.000 0.827 4 S CB 2.342 65.248 63.200 -0.489 0.000 1.130 4 S HN 1.180 nan 8.310 nan 0.000 0.467 5 V N 0.625 120.273 119.914 -0.444 0.000 2.932 5 V HA 0.579 4.699 4.120 -0.000 0.000 0.307 5 V C -2.059 173.881 176.094 -0.258 0.000 1.147 5 V CA -0.581 61.574 62.300 -0.241 0.000 0.951 5 V CB 2.247 33.991 31.823 -0.132 0.000 1.031 5 V HN 1.038 nan 8.190 nan 0.000 0.426 6 D N 5.114 125.400 120.400 -0.191 0.000 2.256 6 D HA 0.568 5.208 4.640 -0.000 0.000 0.240 6 D C -0.560 175.642 176.300 -0.164 0.000 1.062 6 D CA 0.237 54.139 54.000 -0.163 0.000 0.832 6 D CB 2.169 42.906 40.800 -0.105 0.000 1.135 6 D HN 0.654 nan 8.370 nan 0.000 0.484 7 I N 0.538 121.000 120.570 -0.179 0.000 2.686 7 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 7 I C -1.458 174.641 176.117 -0.030 0.000 1.114 7 I CA -0.598 60.608 61.300 -0.157 0.000 1.038 7 I CB 1.818 39.593 38.000 -0.375 0.000 1.238 7 I HN 0.147 nan 8.210 nan 0.000 0.420 8 Q N 4.658 124.491 119.800 0.055 0.000 2.345 8 Q HA 0.666 5.006 4.340 -0.000 0.000 0.268 8 Q C -0.604 175.500 176.000 0.173 0.000 1.054 8 Q CA -0.970 54.896 55.803 0.105 0.000 0.835 8 Q CB 2.411 31.192 28.738 0.073 0.000 1.339 8 Q HN 0.835 nan 8.270 nan 0.000 0.447 9 G N 1.482 110.320 108.800 0.065 0.000 2.544 9 G HA2 0.458 4.418 3.960 -0.000 0.000 0.313 9 G HA3 0.458 4.418 3.960 -0.000 0.000 0.313 9 G C -0.828 173.878 174.900 -0.323 0.000 1.316 9 G CA -0.461 44.474 45.100 -0.275 0.000 0.944 9 G HN 0.641 nan 8.290 nan 0.000 0.489 10 N N 0.320 118.853 118.700 -0.277 0.000 2.725 10 N HA 0.327 5.067 4.740 -0.000 0.000 0.312 10 N C 0.059 175.587 175.510 0.031 0.000 1.295 10 N CA -0.919 52.092 53.050 -0.065 0.000 0.914 10 N CB 0.946 39.427 38.487 -0.010 0.000 1.177 10 N HN 0.126 nan 8.380 nan 0.000 0.601 11 D N -1.418 119.040 120.400 0.097 0.000 2.355 11 D HA 0.008 4.648 4.640 -0.000 0.000 0.218 11 D C 0.112 176.418 176.300 0.010 0.000 1.004 11 D CA 0.798 54.855 54.000 0.095 0.000 0.880 11 D CB -0.002 40.853 40.800 0.092 0.000 0.911 11 D HN 0.450 nan 8.370 nan 0.000 0.528 12 Q N -0.466 119.319 119.800 -0.025 0.000 2.201 12 Q HA 0.299 4.639 4.340 -0.000 0.000 0.217 12 Q C 0.205 176.134 176.000 -0.119 0.000 0.860 12 Q CA -0.197 55.573 55.803 -0.056 0.000 0.984 12 Q CB -0.082 28.634 28.738 -0.037 0.000 1.095 12 Q HN 0.111 nan 8.270 nan 0.000 0.477 13 M N 0.327 119.819 119.600 -0.180 0.000 2.249 13 M HA -0.324 4.156 4.480 -0.000 0.000 0.198 13 M C -0.961 175.140 176.300 -0.332 0.000 0.394 13 M CA 1.022 56.126 55.300 -0.326 0.000 0.427 13 M CB -1.594 30.790 32.600 -0.361 0.000 1.307 13 M HN 0.294 nan 8.290 nan 0.000 0.924 14 Q N -0.633 118.975 119.800 -0.321 0.000 2.397 14 Q HA 0.712 5.052 4.340 -0.000 0.000 0.275 14 Q C -1.034 174.846 176.000 -0.200 0.000 1.090 14 Q CA -0.809 54.862 55.803 -0.220 0.000 0.809 14 Q CB 2.199 30.886 28.738 -0.085 0.000 1.362 14 Q HN 0.164 nan 8.270 nan 0.000 0.431 15 F N 1.841 121.768 119.950 -0.037 0.000 2.432 15 F HA 0.193 4.720 4.527 -0.000 0.000 0.329 15 F C 1.434 177.258 175.800 0.040 0.000 1.076 15 F CA -1.018 56.997 58.000 0.025 0.000 1.018 15 F CB 0.947 40.071 39.000 0.207 0.000 1.201 15 F HN 0.590 nan 8.300 nan 0.000 0.489 16 N N -0.519 118.328 118.700 0.245 0.000 2.396 16 N HA -0.082 4.658 4.740 -0.000 0.000 0.180 16 N C 0.368 175.958 175.510 0.132 0.000 1.028 16 N CA 0.601 53.731 53.050 0.133 0.000 0.893 16 N CB -0.202 38.331 38.487 0.076 0.000 0.967 16 N HN 0.479 nan 8.380 nan 0.000 0.440 17 T N -0.151 114.506 114.554 0.173 0.000 2.906 17 T HA 0.422 4.772 4.350 -0.000 0.000 0.295 17 T C -0.479 174.427 174.700 0.344 0.000 1.061 17 T CA -0.785 61.417 62.100 0.170 0.000 1.000 17 T CB 1.099 70.004 68.868 0.063 0.000 1.103 17 T HN 0.344 nan 8.240 nan 0.000 0.486 18 N N 1.660 120.543 118.700 0.304 0.000 2.159 18 N HA 0.476 5.216 4.740 -0.000 0.000 0.217 18 N C -0.464 175.238 175.510 0.320 0.000 1.223 18 N CA -0.415 52.830 53.050 0.324 0.000 0.896 18 N CB 1.049 39.634 38.487 0.164 0.000 1.064 18 N HN 0.586 nan 8.380 nan 0.000 0.518 19 A N 0.541 123.562 122.820 0.336 0.000 2.437 19 A HA 0.680 5.000 4.320 -0.000 0.000 0.293 19 A C -1.397 176.318 177.584 0.219 0.000 1.038 19 A CA -0.623 51.583 52.037 0.281 0.000 0.708 19 A CB 0.954 20.045 19.000 0.152 0.000 1.251 19 A HN 0.207 nan 8.150 nan 0.000 0.409 20 I N 2.077 122.777 120.570 0.218 0.000 2.406 20 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 20 I C -0.287 175.829 176.117 -0.001 0.000 0.999 20 I CA -0.357 60.965 61.300 0.037 0.000 1.124 20 I CB 2.480 40.422 38.000 -0.096 0.000 1.289 20 I HN 0.592 nan 8.210 nan 0.000 0.441 21 T N 5.407 119.936 114.554 -0.042 0.000 2.779 21 T HA 0.505 4.855 4.350 -0.000 0.000 0.280 21 T C -0.224 174.361 174.700 -0.191 0.000 0.987 21 T CA -0.532 61.526 62.100 -0.069 0.000 0.966 21 T CB 1.893 70.752 68.868 -0.015 0.000 0.933 21 T HN 0.156 nan 8.240 nan 0.000 0.442 22 V N 2.874 122.624 119.914 -0.274 0.000 2.435 22 V HA 0.381 4.501 4.120 -0.000 0.000 0.290 22 V C -0.056 175.945 176.094 -0.154 0.000 1.030 22 V CA -0.815 61.238 62.300 -0.412 0.000 0.881 22 V CB 1.866 33.334 31.823 -0.592 0.000 0.983 22 V HN 0.852 nan 8.190 nan 0.000 0.445 23 D N 2.651 123.010 120.400 -0.069 0.000 2.210 23 D HA 0.288 4.928 4.640 -0.000 0.000 0.249 23 D C 0.965 177.244 176.300 -0.035 0.000 1.062 23 D CA -0.291 53.692 54.000 -0.028 0.000 0.891 23 D CB 1.507 42.310 40.800 0.005 0.000 1.186 23 D HN 0.429 nan 8.370 nan 0.000 0.432 24 K N 0.546 120.931 120.400 -0.026 0.000 2.209 24 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 24 K C 1.662 178.250 176.600 -0.020 0.000 1.048 24 K CA 0.731 57.004 56.287 -0.023 0.000 0.940 24 K CB 0.138 32.632 32.500 -0.011 0.000 0.729 24 K HN 0.283 nan 8.250 nan 0.000 0.451 25 S N 0.553 116.245 115.700 -0.014 0.000 2.447 25 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 25 S C 0.797 175.385 174.600 -0.019 0.000 1.006 25 S CA 0.302 58.493 58.200 -0.014 0.000 0.957 25 S CB -0.249 62.945 63.200 -0.010 0.000 0.773 25 S HN 0.304 nan 8.310 nan 0.000 0.507 26 c N 2.728 121.317 118.600 -0.018 0.000 2.648 26 c HA 0.213 4.783 4.570 -0.000 0.000 0.419 26 c C 1.735 175.796 174.090 -0.048 0.000 1.352 26 c CA -0.434 55.881 56.329 -0.023 0.000 1.816 26 c CB 0.258 42.779 42.510 0.018 0.000 2.598 26 c HN 0.372 nan 8.230 nan 0.000 0.598 27 K N 0.718 121.084 120.400 -0.056 0.000 2.098 27 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 27 K C 0.844 177.386 176.600 -0.098 0.000 1.051 27 K CA 1.362 57.612 56.287 -0.062 0.000 0.957 27 K CB 0.074 32.544 32.500 -0.050 0.000 0.738 27 K HN 0.743 nan 8.250 nan 0.000 0.447 28 Q N -1.655 118.070 119.800 -0.124 0.000 2.528 28 Q HA 0.431 4.771 4.340 -0.000 0.000 0.289 28 Q C -1.415 174.453 176.000 -0.219 0.000 1.091 28 Q CA -0.972 54.708 55.803 -0.205 0.000 0.797 28 Q CB 2.212 30.854 28.738 -0.160 0.000 1.466 28 Q HN -0.005 nan 8.270 nan 0.000 0.436 29 F N 0.269 119.853 119.950 -0.609 0.000 2.557 29 F HA 0.402 4.929 4.527 0.000 0.000 0.316 29 F C -1.105 174.489 175.800 -0.343 0.000 1.141 29 F CA -0.217 57.465 58.000 -0.530 0.000 0.922 29 F CB 2.036 40.627 39.000 -0.682 0.000 1.194 29 F HN 0.317 nan 8.300 nan 0.000 0.443 30 T N 5.441 119.513 114.554 -0.803 0.000 2.794 30 T HA 0.599 4.949 4.350 -0.000 0.000 0.280 30 T C -0.984 173.378 174.700 -0.563 0.000 0.987 30 T CA -0.554 61.254 62.100 -0.486 0.000 0.993 30 T CB 1.571 70.215 68.868 -0.373 0.000 0.939 30 T HN 0.321 nan 8.240 nan 0.000 0.449 31 V N 4.833 124.584 119.914 -0.273 0.000 2.378 31 V HA 0.388 4.508 4.120 -0.000 0.000 0.288 31 V C -0.244 175.695 176.094 -0.259 0.000 1.016 31 V CA -1.025 61.071 62.300 -0.340 0.000 0.840 31 V CB 1.414 32.941 31.823 -0.492 0.000 0.994 31 V HN 0.786 nan 8.190 nan 0.000 0.431 32 N N 4.334 122.882 118.700 -0.254 0.000 2.419 32 N HA 0.514 5.254 4.740 -0.000 0.000 0.277 32 N C -1.003 174.426 175.510 -0.135 0.000 1.006 32 N CA -0.422 52.535 53.050 -0.156 0.000 0.923 32 N CB 2.606 41.013 38.487 -0.134 0.000 1.140 32 N HN 0.487 nan 8.380 nan 0.000 0.488 33 L N 2.102 123.295 121.223 -0.050 0.000 2.341 33 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 33 L C -0.255 176.662 176.870 0.080 0.000 1.005 33 L CA -0.333 54.519 54.840 0.019 0.000 0.818 33 L CB 1.366 43.492 42.059 0.112 0.000 1.259 33 L HN 0.562 nan 8.230 nan 0.000 0.418 34 S N 2.469 118.229 115.700 0.100 0.000 2.568 34 S HA 0.536 5.006 4.470 -0.000 0.000 0.293 34 S C -0.907 173.823 174.600 0.217 0.000 1.089 34 S CA -0.669 57.612 58.200 0.134 0.000 0.945 34 S CB 1.511 64.760 63.200 0.081 0.000 1.077 34 S HN 0.740 nan 8.310 nan 0.000 0.485 35 H N 2.793 121.933 119.070 0.116 0.000 2.530 35 H HA 0.496 5.052 4.556 0.000 0.000 0.246 35 H C -2.844 172.542 175.328 0.096 0.000 1.346 35 H CA -2.119 54.018 56.048 0.148 0.000 1.424 35 H CB 0.853 30.717 29.762 0.170 0.000 1.445 35 H HN 0.510 nan 8.280 nan 0.000 0.511 36 P HA 0.399 nan 4.420 nan 0.000 0.272 36 P C 0.343 177.798 177.300 0.257 0.000 1.223 36 P CA 0.492 63.712 63.100 0.199 0.000 0.784 36 P CB 1.810 33.583 31.700 0.122 0.000 0.923 37 G N 1.884 110.764 108.800 0.133 0.000 2.315 37 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.296 37 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.296 37 G C -0.449 174.467 174.900 0.026 0.000 1.289 37 G CA -0.422 44.744 45.100 0.111 0.000 0.996 37 G HN 0.468 nan 8.290 nan 0.000 0.487 38 N N -0.955 117.751 118.700 0.011 0.000 2.118 38 N HA 0.314 5.054 4.740 -0.000 0.000 0.226 38 N C 0.172 175.653 175.510 -0.048 0.000 1.305 38 N CA -0.215 52.820 53.050 -0.026 0.000 0.890 38 N CB 0.884 39.367 38.487 -0.006 0.000 1.118 38 N HN 0.422 nan 8.380 nan 0.000 0.511 39 L N 2.382 123.576 121.223 -0.048 0.000 2.350 39 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 39 L C -1.862 174.932 176.870 -0.126 0.000 1.099 39 L CA -1.789 53.019 54.840 -0.053 0.000 0.808 39 L CB 0.777 42.831 42.059 -0.008 0.000 1.149 39 L HN -0.070 nan 8.230 nan 0.000 0.442 40 P HA 0.022 nan 4.420 nan 0.000 0.275 40 P C -0.076 177.185 177.300 -0.067 0.000 1.266 40 P CA -0.487 62.569 63.100 -0.073 0.000 0.793 40 P CB 1.071 32.757 31.700 -0.024 0.000 1.074 41 K N 0.837 121.222 120.400 -0.024 0.000 2.057 41 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 41 K C 1.777 178.454 176.600 0.128 0.000 1.049 41 K CA 1.719 58.023 56.287 0.029 0.000 0.931 41 K CB -0.383 32.163 32.500 0.076 0.000 0.714 41 K HN 0.479 nan 8.250 nan 0.000 0.440 42 N N 0.179 118.976 118.700 0.162 0.000 2.453 42 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 42 N C 1.448 177.165 175.510 0.345 0.000 1.041 42 N CA 0.973 54.200 53.050 0.294 0.000 0.900 42 N CB 0.131 38.726 38.487 0.180 0.000 0.961 42 N HN 0.052 nan 8.380 nan 0.000 0.443 43 V N -0.043 119.940 119.914 0.116 0.000 2.690 43 V HA 0.170 4.290 4.120 -0.000 0.000 0.240 43 V C 1.120 177.110 176.094 -0.174 0.000 1.078 43 V CA 0.718 63.053 62.300 0.058 0.000 1.102 43 V CB -0.083 31.761 31.823 0.035 0.000 0.800 43 V HN 0.205 nan 8.190 nan 0.000 0.479 44 M N 1.334 120.762 119.600 -0.286 0.000 3.004 44 M HA 0.508 4.988 4.480 -0.000 0.000 0.365 44 M C 0.439 176.333 176.300 -0.677 0.000 1.317 44 M CA -0.924 54.145 55.300 -0.385 0.000 0.821 44 M CB -0.106 32.424 32.600 -0.116 0.000 1.387 44 M HN 0.177 nan 8.290 nan 0.000 0.501 45 G N 0.952 109.172 108.800 -0.968 0.000 2.380 45 G HA2 0.282 4.242 3.960 -0.000 0.000 0.242 45 G HA3 0.282 4.242 3.960 -0.000 0.000 0.242 45 G C -0.829 173.825 174.900 -0.410 0.000 1.298 45 G CA 0.037 44.801 45.100 -0.561 0.000 0.878 45 G HN 0.601 nan 8.290 nan 0.000 0.542 46 H N 1.247 120.403 119.070 0.143 0.000 2.744 46 H HA 0.310 4.866 4.556 0.000 0.000 0.339 46 H C -0.257 175.228 175.328 0.262 0.000 1.004 46 H CA -0.989 55.159 56.048 0.166 0.000 1.257 46 H CB 1.833 31.618 29.762 0.038 0.000 1.552 46 H HN 0.702 nan 8.280 nan 0.000 0.522 47 N N 1.177 120.128 118.700 0.418 0.000 2.312 47 N HA 0.213 4.953 4.740 -0.000 0.000 0.296 47 N C -1.314 174.440 175.510 0.406 0.000 1.193 47 N CA -0.921 52.352 53.050 0.370 0.000 0.773 47 N CB 1.792 40.448 38.487 0.281 0.000 1.435 47 N HN 0.522 nan 8.380 nan 0.000 0.484 48 W N 1.643 123.070 121.300 0.212 0.000 2.471 48 W HA 0.671 5.331 4.660 -0.000 0.000 0.318 48 W C -1.615 174.917 176.519 0.022 0.000 1.034 48 W CA -0.542 56.895 57.345 0.154 0.000 1.224 48 W CB 1.143 30.631 29.460 0.046 0.000 1.335 48 W HN 0.337 nan 8.180 nan 0.000 0.452 49 V N 7.407 126.685 119.914 -1.061 0.000 2.680 49 V HA 0.529 4.649 4.120 -0.000 0.000 0.309 49 V C -1.038 174.138 176.094 -1.530 0.000 1.052 49 V CA -1.092 60.584 62.300 -1.040 0.000 0.908 49 V CB 1.584 32.821 31.823 -0.977 0.000 1.001 49 V HN 0.403 nan 8.190 nan 0.000 0.431 50 L N 4.577 125.303 121.223 -0.829 0.000 2.385 50 L HA 0.933 5.273 4.340 -0.000 0.000 0.273 50 L C -0.193 176.600 176.870 -0.129 0.000 0.990 50 L CA 0.440 55.007 54.840 -0.456 0.000 0.821 50 L CB 1.979 43.940 42.059 -0.165 0.000 1.279 50 L HN 0.919 nan 8.230 nan 0.000 0.412 51 S N 1.022 116.789 115.700 0.112 0.000 2.615 51 S HA 0.673 5.143 4.470 -0.000 0.000 0.269 51 S C -0.331 174.437 174.600 0.279 0.000 1.161 51 S CA -0.204 58.126 58.200 0.217 0.000 0.817 51 S CB 0.933 64.291 63.200 0.262 0.000 1.131 51 S HN 0.943 nan 8.310 nan 0.000 0.467 52 T N -1.008 113.645 114.554 0.166 0.000 2.748 52 T HA 0.550 4.900 4.350 -0.000 0.000 0.304 52 T C 1.601 176.295 174.700 -0.010 0.000 1.041 52 T CA -0.111 61.958 62.100 -0.052 0.000 1.033 52 T CB 0.200 69.000 68.868 -0.113 0.000 0.995 52 T HN 1.432 nan 8.240 nan 0.000 0.536 53 A N 1.045 123.816 122.820 -0.083 0.000 1.968 53 A HA 0.286 4.606 4.320 -0.000 0.000 0.217 53 A C 2.638 180.177 177.584 -0.075 0.000 1.169 53 A CA 1.402 53.402 52.037 -0.061 0.000 0.638 53 A CB -1.418 17.538 19.000 -0.074 0.000 0.812 53 A HN 1.219 nan 8.150 nan 0.000 0.446 54 A N 0.014 122.789 122.820 -0.074 0.000 1.930 54 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 54 A C 1.538 179.092 177.584 -0.051 0.000 1.175 54 A CA 1.776 53.775 52.037 -0.062 0.000 0.627 54 A CB -0.392 18.574 19.000 -0.057 0.000 0.815 54 A HN 0.406 nan 8.150 nan 0.000 0.443 55 D N -1.177 119.206 120.400 -0.028 0.000 2.349 55 D HA 0.018 4.658 4.640 -0.000 0.000 0.215 55 D C 1.653 177.940 176.300 -0.022 0.000 1.016 55 D CA 0.514 54.511 54.000 -0.005 0.000 0.870 55 D CB -0.136 40.689 40.800 0.041 0.000 0.917 55 D HN 0.586 nan 8.370 nan 0.000 0.524 56 M N 0.294 119.837 119.600 -0.095 0.000 2.059 56 M HA -0.276 4.204 4.480 -0.000 0.000 0.259 56 M C 2.117 178.221 176.300 -0.327 0.000 1.072 56 M CA 1.615 56.719 55.300 -0.326 0.000 1.117 56 M CB 0.097 32.396 32.600 -0.502 0.000 1.320 56 M HN -0.203 nan 8.290 nan 0.000 0.408 57 Q N 0.341 120.004 119.800 -0.228 0.000 2.112 57 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 57 Q C 1.863 177.797 176.000 -0.110 0.000 0.987 57 Q CA 2.554 58.254 55.803 -0.171 0.000 0.858 57 Q CB -1.113 27.551 28.738 -0.123 0.000 0.905 57 Q HN 0.696 nan 8.270 nan 0.000 0.420 58 G N -1.025 107.732 108.800 -0.072 0.000 2.422 58 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 58 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 58 G C 1.427 176.319 174.900 -0.013 0.000 1.140 58 G CA 0.838 45.917 45.100 -0.036 0.000 0.775 58 G HN 0.308 nan 8.290 nan 0.000 0.545 59 V N 0.459 120.375 119.914 0.003 0.000 2.358 59 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 59 V C 2.980 179.117 176.094 0.072 0.000 1.047 59 V CA 1.303 63.647 62.300 0.074 0.000 1.035 59 V CB -0.126 31.825 31.823 0.214 0.000 0.658 59 V HN 0.243 nan 8.190 nan 0.000 0.452 60 V N -0.125 119.785 119.914 -0.007 0.000 2.358 60 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 60 V C 2.565 178.647 176.094 -0.020 0.000 1.047 60 V CA 2.556 64.849 62.300 -0.012 0.000 1.035 60 V CB -0.930 30.813 31.823 -0.133 0.000 0.658 60 V HN 0.605 nan 8.190 nan 0.000 0.452 61 T N -0.288 114.244 114.554 -0.038 0.000 2.708 61 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 61 T C 1.637 176.331 174.700 -0.010 0.000 1.037 61 T CA 1.774 63.855 62.100 -0.032 0.000 1.146 61 T CB -0.365 68.480 68.868 -0.038 0.000 0.865 61 T HN 0.428 nan 8.240 nan 0.000 0.435 62 D N 0.618 121.018 120.400 0.000 0.000 2.224 62 D HA 0.048 4.688 4.640 -0.000 0.000 0.205 62 D C 2.289 178.604 176.300 0.026 0.000 0.965 62 D CA 0.855 54.860 54.000 0.008 0.000 0.852 62 D CB -0.685 40.119 40.800 0.007 0.000 0.947 62 D HN 0.453 nan 8.370 nan 0.000 0.494 63 G N 0.779 109.604 108.800 0.041 0.000 2.404 63 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.215 63 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.215 63 G C 1.555 176.535 174.900 0.133 0.000 1.174 63 G CA 0.679 45.827 45.100 0.079 0.000 0.780 63 G HN 0.238 nan 8.290 nan 0.000 0.537 64 M N 1.022 120.658 119.600 0.060 0.000 2.202 64 M HA 0.004 4.484 4.480 -0.000 0.000 0.262 64 M C 2.504 178.880 176.300 0.127 0.000 1.063 64 M CA 1.735 57.052 55.300 0.029 0.000 1.097 64 M CB -0.046 32.504 32.600 -0.083 0.000 1.382 64 M HN 0.262 nan 8.290 nan 0.000 0.413 65 A N -1.048 121.812 122.820 0.066 0.000 2.167 65 A HA -0.001 4.319 4.320 -0.000 0.000 0.214 65 A C 1.959 179.558 177.584 0.025 0.000 1.151 65 A CA 1.344 53.405 52.037 0.039 0.000 0.735 65 A CB -0.461 18.546 19.000 0.011 0.000 0.802 65 A HN 0.579 nan 8.150 nan 0.000 0.467 66 S N -0.851 114.868 115.700 0.031 0.000 2.470 66 S HA 0.389 4.859 4.470 -0.000 0.000 0.225 66 S C 1.118 175.632 174.600 -0.144 0.000 1.006 66 S CA 0.706 58.880 58.200 -0.044 0.000 0.934 66 S CB -0.294 62.878 63.200 -0.045 0.000 0.778 66 S HN 1.658 nan 8.310 nan 0.000 0.517 67 G N 0.906 109.583 108.800 -0.205 0.000 2.730 67 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 67 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 67 G C 0.034 174.276 174.900 -1.097 0.000 1.343 67 G CA -0.286 44.551 45.100 -0.439 0.000 0.826 67 G HN 0.215 nan 8.290 nan 0.000 0.582 68 L N 0.714 121.349 121.223 -0.981 0.000 2.046 68 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 68 L C 2.731 179.359 176.870 -0.402 0.000 1.077 68 L CA 3.097 57.461 54.840 -0.793 0.000 0.747 68 L CB -0.562 41.353 42.059 -0.240 0.000 0.896 68 L HN 0.838 nan 8.230 nan 0.000 0.432 69 D N -1.645 118.593 120.400 -0.270 0.000 2.350 69 D HA -0.188 4.452 4.640 -0.000 0.000 0.216 69 D C 1.197 177.414 176.300 -0.138 0.000 0.968 69 D CA 0.733 54.643 54.000 -0.149 0.000 0.894 69 D CB -0.185 40.553 40.800 -0.103 0.000 0.909 69 D HN 0.292 nan 8.370 nan 0.000 0.520 70 K N 0.273 120.548 120.400 -0.209 0.000 2.373 70 K HA 0.044 4.364 4.320 -0.000 0.000 0.202 70 K C -0.275 176.242 176.600 -0.139 0.000 1.025 70 K CA -0.157 56.039 56.287 -0.150 0.000 1.115 70 K CB 0.477 32.887 32.500 -0.149 0.000 0.858 70 K HN -0.100 nan 8.250 nan 0.000 0.525 71 D N 0.077 120.377 120.400 -0.167 0.000 2.945 71 D HA -0.212 4.428 4.640 -0.000 0.000 0.225 71 D C -0.783 175.549 176.300 0.054 0.000 1.158 71 D CA 0.620 54.606 54.000 -0.023 0.000 0.805 71 D CB -1.785 39.048 40.800 0.056 0.000 1.098 71 D HN 0.254 nan 8.370 nan 0.000 0.426 72 Y N -2.311 117.974 120.300 -0.025 0.000 3.305 72 Y HA -0.260 4.289 4.550 -0.000 0.000 0.212 72 Y C 0.370 176.247 175.900 -0.039 0.000 1.248 72 Y CA 0.626 58.694 58.100 -0.053 0.000 1.359 72 Y CB -1.281 37.126 38.460 -0.088 0.000 1.407 72 Y HN 0.374 nan 8.280 nan 0.000 0.572 73 L N 0.454 121.690 121.223 0.020 0.000 2.438 73 L HA 0.324 4.664 4.340 -0.000 0.000 0.270 73 L C 0.053 176.890 176.870 -0.056 0.000 0.972 73 L CA -1.086 53.732 54.840 -0.036 0.000 0.831 73 L CB 1.895 43.862 42.059 -0.154 0.000 1.273 73 L HN 0.015 nan 8.230 nan 0.000 0.405 74 K N 5.113 125.490 120.400 -0.037 0.000 2.383 74 K HA 0.255 4.575 4.320 -0.000 0.000 0.286 74 K C -2.344 174.230 176.600 -0.043 0.000 1.051 74 K CA -1.279 54.989 56.287 -0.031 0.000 0.974 74 K CB 0.900 33.392 32.500 -0.012 0.000 0.968 74 K HN 0.209 nan 8.250 nan 0.000 0.475 75 P HA -0.027 nan 4.420 nan 0.000 0.265 75 P C -0.985 176.313 177.300 -0.004 0.000 1.193 75 P CA 0.345 63.433 63.100 -0.020 0.000 0.765 75 P CB 0.368 32.062 31.700 -0.009 0.000 0.823 76 D N -0.751 119.657 120.400 0.014 0.000 2.870 76 D HA -0.169 4.471 4.640 -0.000 0.000 0.228 76 D C -0.203 176.109 176.300 0.020 0.000 1.147 76 D CA 0.941 54.956 54.000 0.026 0.000 0.757 76 D CB -1.124 39.690 40.800 0.023 0.000 1.091 76 D HN 0.486 nan 8.370 nan 0.000 0.429 77 D N 0.579 120.985 120.400 0.010 0.000 2.346 77 D HA 0.083 4.723 4.640 -0.000 0.000 0.260 77 D C 1.262 177.580 176.300 0.030 0.000 1.252 77 D CA 0.298 54.306 54.000 0.012 0.000 0.895 77 D CB 0.789 41.587 40.800 -0.003 0.000 1.097 77 D HN 0.132 nan 8.370 nan 0.000 0.489 78 S N 3.811 119.530 115.700 0.031 0.000 2.507 78 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 78 S C 1.545 176.173 174.600 0.047 0.000 0.988 78 S CA 0.451 58.675 58.200 0.039 0.000 0.944 78 S CB 0.091 63.311 63.200 0.033 0.000 0.762 78 S HN 0.507 nan 8.310 nan 0.000 0.526 79 R N 0.638 121.166 120.500 0.047 0.000 2.240 79 R HA 0.219 4.559 4.340 -0.000 0.000 0.203 79 R C -0.180 176.162 176.300 0.069 0.000 1.011 79 R CA 0.139 56.275 56.100 0.060 0.000 1.007 79 R CB -0.069 30.266 30.300 0.059 0.000 0.911 79 R HN 0.246 nan 8.270 nan 0.000 0.468 80 V N 2.184 122.132 119.914 0.056 0.000 2.405 80 V HA 0.024 4.144 4.120 -0.000 0.000 0.264 80 V C 1.429 177.549 176.094 0.043 0.000 1.048 80 V CA 0.229 62.556 62.300 0.044 0.000 0.966 80 V CB 0.890 32.735 31.823 0.036 0.000 1.015 80 V HN 0.205 nan 8.190 nan 0.000 0.477 81 I N 3.897 124.465 120.570 -0.003 0.000 2.286 81 I HA 0.127 4.296 4.170 -0.000 0.000 0.245 81 I C 1.096 177.143 176.117 -0.116 0.000 1.104 81 I CA 1.357 62.624 61.300 -0.056 0.000 1.397 81 I CB 0.067 37.994 38.000 -0.121 0.000 1.072 81 I HN 0.713 nan 8.210 nan 0.000 0.417 82 A N -0.397 122.337 122.820 -0.144 0.000 2.605 82 A HA 0.678 4.998 4.320 -0.000 0.000 0.294 82 A C -1.339 176.253 177.584 0.014 0.000 1.062 82 A CA -0.507 51.462 52.037 -0.114 0.000 0.682 82 A CB 0.844 19.666 19.000 -0.298 0.000 1.278 82 A HN 0.468 nan 8.150 nan 0.000 0.410 83 H N -1.551 117.527 119.070 0.013 0.000 3.014 83 H HA 0.829 5.385 4.556 -0.000 0.000 0.337 83 H C -0.315 175.080 175.328 0.111 0.000 1.320 83 H CA -0.193 55.877 56.048 0.037 0.000 1.128 83 H CB 1.050 30.793 29.762 -0.032 0.000 1.862 83 H HN 0.899 nan 8.280 nan 0.000 0.536 84 T N -0.927 113.794 114.554 0.278 0.000 2.937 84 T HA 0.506 4.856 4.350 -0.000 0.000 0.283 84 T C -0.087 174.808 174.700 0.325 0.000 1.012 84 T CA -1.305 60.930 62.100 0.225 0.000 0.997 84 T CB 1.334 70.352 68.868 0.250 0.000 1.136 84 T HN 0.524 nan 8.240 nan 0.000 0.551 85 K N 0.116 120.653 120.400 0.229 0.000 2.132 85 K HA 0.398 4.718 4.320 -0.000 0.000 0.240 85 K C -0.335 176.396 176.600 0.219 0.000 1.036 85 K CA -0.858 55.554 56.287 0.209 0.000 0.888 85 K CB 0.188 32.776 32.500 0.146 0.000 1.071 85 K HN 0.590 nan 8.250 nan 0.000 0.502 86 L N 2.151 123.494 121.223 0.200 0.000 2.264 86 L HA 0.377 4.717 4.340 -0.000 0.000 0.289 86 L C -0.310 176.679 176.870 0.197 0.000 1.044 86 L CA -0.165 54.816 54.840 0.234 0.000 0.807 86 L CB 0.186 42.401 42.059 0.259 0.000 1.192 86 L HN 0.544 nan 8.230 nan 0.000 0.425 87 I N 1.579 122.281 120.570 0.220 0.000 2.693 87 I HA 0.929 5.099 4.170 -0.000 0.000 0.303 87 I C 0.326 176.551 176.117 0.181 0.000 1.025 87 I CA -0.668 60.742 61.300 0.182 0.000 1.086 87 I CB 1.860 39.978 38.000 0.196 0.000 1.268 87 I HN 0.593 nan 8.210 nan 0.000 0.440 88 G N 1.879 110.704 108.800 0.041 0.000 2.642 88 G HA2 0.497 4.457 3.960 -0.000 0.000 0.291 88 G HA3 0.497 4.457 3.960 -0.000 0.000 0.291 88 G C -0.399 174.182 174.900 -0.532 0.000 1.345 88 G CA -0.502 44.493 45.100 -0.175 0.000 1.043 88 G HN 0.935 nan 8.290 nan 0.000 0.528 89 S N -1.577 113.598 115.700 -0.875 0.000 2.568 89 S HA 0.410 4.880 4.470 -0.000 0.000 0.282 89 S C 1.441 175.893 174.600 -0.247 0.000 1.338 89 S CA 0.765 58.533 58.200 -0.721 0.000 1.045 89 S CB 0.856 63.800 63.200 -0.427 0.000 0.873 89 S HN 2.483 nan 8.310 nan 0.000 0.516 90 G N 1.634 110.370 108.800 -0.107 0.000 2.205 90 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.261 90 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.261 90 G C -0.139 174.757 174.900 -0.007 0.000 0.980 90 G CA 0.465 45.544 45.100 -0.035 0.000 0.632 90 G HN 0.854 nan 8.290 nan 0.000 0.533 91 E N -0.351 119.850 120.200 0.002 0.000 2.239 91 E HA 0.726 5.076 4.350 -0.000 0.000 0.261 91 E C -0.180 176.468 176.600 0.081 0.000 1.016 91 E CA -0.768 55.655 56.400 0.038 0.000 0.882 91 E CB 1.462 31.185 29.700 0.039 0.000 1.190 91 E HN 0.164 nan 8.360 nan 0.000 0.415 92 K N 0.807 121.252 120.400 0.073 0.000 2.527 92 K HA 0.401 4.721 4.320 -0.000 0.000 0.260 92 K C -2.210 174.432 176.600 0.070 0.000 0.937 92 K CA -0.455 55.878 56.287 0.077 0.000 0.826 92 K CB 1.971 34.499 32.500 0.047 0.000 1.359 92 K HN 0.416 nan 8.250 nan 0.000 0.434 93 D N 0.462 120.906 120.400 0.074 0.000 2.654 93 D HA 0.595 5.234 4.640 -0.000 0.000 0.231 93 D C -1.760 174.566 176.300 0.043 0.000 1.239 93 D CA -0.190 53.849 54.000 0.064 0.000 0.790 93 D CB 1.894 42.752 40.800 0.097 0.000 1.480 93 D HN 0.560 nan 8.370 nan 0.000 0.442 94 S N 0.099 115.812 115.700 0.021 0.000 2.564 94 S HA 0.785 5.255 4.470 -0.000 0.000 0.274 94 S C -1.384 173.218 174.600 0.004 0.000 1.124 94 S CA -0.857 57.338 58.200 -0.007 0.000 0.869 94 S CB 1.856 65.029 63.200 -0.046 0.000 1.105 94 S HN 0.557 nan 8.310 nan 0.000 0.472 95 V N 0.957 120.878 119.914 0.012 0.000 2.888 95 V HA 0.809 4.929 4.120 -0.000 0.000 0.309 95 V C -1.343 174.809 176.094 0.095 0.000 1.114 95 V CA -0.041 62.285 62.300 0.042 0.000 0.940 95 V CB 2.264 34.112 31.823 0.041 0.000 1.021 95 V HN 1.085 nan 8.190 nan 0.000 0.426 96 T N 7.110 121.732 114.554 0.113 0.000 2.841 96 T HA 0.810 5.160 4.350 -0.000 0.000 0.283 96 T C -0.996 173.854 174.700 0.251 0.000 1.000 96 T CA -0.144 62.027 62.100 0.118 0.000 0.977 96 T CB 1.179 70.041 68.868 -0.010 0.000 0.979 96 T HN 0.819 nan 8.240 nan 0.000 0.446 97 F N -0.738 119.228 119.950 0.027 0.000 2.664 97 F HA 0.731 5.258 4.527 -0.000 0.000 0.317 97 F C -0.958 174.864 175.800 0.037 0.000 1.108 97 F CA -1.616 56.404 58.000 0.032 0.000 0.957 97 F CB 0.596 39.624 39.000 0.048 0.000 1.365 97 F HN 0.204 nan 8.300 nan 0.000 0.475 98 D N 1.285 121.717 120.400 0.053 0.000 2.351 98 D HA 0.241 4.881 4.640 -0.000 0.000 0.251 98 D C 1.159 177.416 176.300 -0.072 0.000 1.137 98 D CA -0.149 53.825 54.000 -0.044 0.000 0.879 98 D CB 2.161 42.980 40.800 0.031 0.000 1.181 98 D HN 0.469 nan 8.370 nan 0.000 0.448 99 V N 1.994 121.812 119.914 -0.161 0.000 3.141 99 V HA -0.177 3.943 4.120 -0.000 0.000 0.265 99 V C 2.167 178.247 176.094 -0.024 0.000 1.126 99 V CA 1.610 63.828 62.300 -0.137 0.000 1.141 99 V CB -0.617 31.116 31.823 -0.150 0.000 0.743 99 V HN 0.590 nan 8.190 nan 0.000 0.492 100 S N -0.414 115.287 115.700 0.003 0.000 2.555 100 S HA -0.069 4.401 4.470 -0.000 0.000 0.230 100 S C 1.630 176.265 174.600 0.058 0.000 0.978 100 S CA 0.595 58.811 58.200 0.027 0.000 0.934 100 S CB -0.373 62.841 63.200 0.023 0.000 0.766 100 S HN 0.619 nan 8.310 nan 0.000 0.533 101 K N 0.381 120.836 120.400 0.093 0.000 2.487 101 K HA 0.283 4.603 4.320 -0.000 0.000 0.192 101 K C -0.134 176.520 176.600 0.091 0.000 1.027 101 K CA 0.216 56.572 56.287 0.116 0.000 1.054 101 K CB -0.081 32.524 32.500 0.175 0.000 0.824 101 K HN 0.440 nan 8.250 nan 0.000 0.510 102 L N 1.107 122.357 121.223 0.045 0.000 2.333 102 L HA 0.390 4.730 4.340 -0.000 0.000 0.269 102 L C -0.437 176.493 176.870 0.100 0.000 1.010 102 L CA -1.027 53.800 54.840 -0.023 0.000 0.818 102 L CB 1.644 43.555 42.059 -0.246 0.000 1.306 102 L HN -0.095 nan 8.230 nan 0.000 0.430 103 K N 0.107 120.646 120.400 0.231 0.000 2.395 103 K HA 0.578 4.898 4.320 -0.000 0.000 0.247 103 K C -0.929 175.781 176.600 0.183 0.000 0.973 103 K CA -0.935 55.453 56.287 0.169 0.000 0.828 103 K CB 2.258 34.845 32.500 0.145 0.000 1.272 103 K HN 0.290 nan 8.250 nan 0.000 0.439 104 E N 0.268 120.534 120.200 0.110 0.000 2.398 104 E HA 0.262 4.612 4.350 -0.000 0.000 0.263 104 E C 0.763 177.410 176.600 0.079 0.000 1.046 104 E CA 1.804 58.258 56.400 0.090 0.000 0.908 104 E CB 0.640 30.373 29.700 0.055 0.000 0.963 104 E HN 0.823 nan 8.360 nan 0.000 0.431 105 G N 2.754 111.593 108.800 0.065 0.000 2.162 105 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 105 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 105 G C 0.188 175.092 174.900 0.006 0.000 0.976 105 G CA 0.544 45.665 45.100 0.034 0.000 0.655 105 G HN 0.534 nan 8.290 nan 0.000 0.533 106 E N -0.037 120.165 120.200 0.004 0.000 2.207 106 E HA 0.615 4.965 4.350 -0.000 0.000 0.270 106 E C 0.019 176.454 176.600 -0.275 0.000 0.927 106 E CA -0.703 55.603 56.400 -0.156 0.000 0.799 106 E CB 0.817 30.396 29.700 -0.201 0.000 1.172 106 E HN 0.365 nan 8.360 nan 0.000 0.404 107 Q N 2.230 121.824 119.800 -0.343 0.000 2.278 107 Q HA 0.318 4.658 4.340 -0.000 0.000 0.257 107 Q C -1.414 174.330 176.000 -0.426 0.000 0.928 107 Q CA -0.374 55.285 55.803 -0.239 0.000 0.932 107 Q CB 1.226 29.894 28.738 -0.115 0.000 1.221 107 Q HN 0.433 nan 8.270 nan 0.000 0.434 108 Y N 1.220 121.565 120.300 0.076 0.000 2.468 108 Y HA 0.528 5.078 4.550 0.000 0.000 0.342 108 Y C -0.033 175.949 175.900 0.137 0.000 1.021 108 Y CA -0.992 57.172 58.100 0.106 0.000 1.079 108 Y CB 1.378 39.911 38.460 0.121 0.000 1.226 108 Y HN 0.382 nan 8.280 nan 0.000 0.460 109 M N 3.531 123.308 119.600 0.294 0.000 2.602 109 M HA 0.446 4.926 4.480 -0.000 0.000 0.312 109 M C -1.067 175.437 176.300 0.340 0.000 1.181 109 M CA -0.884 54.573 55.300 0.262 0.000 0.910 109 M CB 1.785 34.505 32.600 0.201 0.000 1.723 109 M HN 0.648 nan 8.290 nan 0.000 0.459 110 F N 1.344 121.436 119.950 0.237 0.000 2.508 110 F HA 0.943 5.470 4.527 -0.000 0.000 0.325 110 F C -1.168 174.611 175.800 -0.035 0.000 1.090 110 F CA -1.244 56.645 58.000 -0.184 0.000 0.945 110 F CB 1.229 40.706 39.000 0.796 0.000 1.156 110 F HN 0.539 nan 8.300 nan 0.000 0.463 111 F N 0.613 120.378 119.950 -0.309 0.000 2.807 111 F HA 0.577 5.104 4.527 -0.000 0.000 0.316 111 F C -1.817 174.022 175.800 0.064 0.000 1.162 111 F CA -1.921 56.080 58.000 0.002 0.000 0.910 111 F CB 0.498 39.459 39.000 -0.066 0.000 1.314 111 F HN 0.835 nan 8.300 nan 0.000 0.454 112 C N 1.761 121.302 119.300 0.401 0.000 2.319 112 C HA 0.627 5.087 4.460 -0.000 0.000 0.335 112 C C 1.361 176.561 174.990 0.350 0.000 1.274 112 C CA 0.603 59.813 59.018 0.320 0.000 1.806 112 C CB 0.518 28.407 27.740 0.248 0.000 2.329 112 C HN 1.017 nan 8.230 nan 0.000 0.524 113 T N 2.059 116.787 114.554 0.289 0.000 3.086 113 T HA 0.150 4.500 4.350 -0.000 0.000 0.250 113 T C 0.317 175.074 174.700 0.096 0.000 1.074 113 T CA -0.177 62.058 62.100 0.226 0.000 0.988 113 T CB -0.303 68.690 68.868 0.209 0.000 0.988 113 T HN 0.605 nan 8.240 nan 0.000 0.530 114 F N 3.939 123.858 119.950 -0.053 0.000 2.608 114 F HA 0.294 4.821 4.527 -0.000 0.000 0.380 114 F C -2.244 173.235 175.800 -0.534 0.000 1.083 114 F CA -2.401 55.383 58.000 -0.361 0.000 1.266 114 F CB 0.294 39.093 39.000 -0.335 0.000 1.076 114 F HN -0.041 nan 8.300 nan 0.000 0.574 115 P HA 0.029 nan 4.420 nan 0.000 0.252 115 P C 0.420 177.569 177.300 -0.253 0.000 1.147 115 P CA 1.906 64.634 63.100 -0.620 0.000 0.779 115 P CB -0.151 31.058 31.700 -0.819 0.000 0.733 116 G N 2.403 111.144 108.800 -0.098 0.000 2.179 116 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 116 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 116 G C 0.925 175.960 174.900 0.225 0.000 0.977 116 G CA 0.265 45.395 45.100 0.050 0.000 0.641 116 G HN 0.674 nan 8.290 nan 0.000 0.533 117 H N 0.431 119.547 119.070 0.077 0.000 2.525 117 H HA 0.077 4.633 4.556 -0.000 0.000 0.275 117 H C 2.791 178.126 175.328 0.011 0.000 0.984 117 H CA 0.913 56.995 56.048 0.057 0.000 1.264 117 H CB 0.279 30.110 29.762 0.114 0.000 1.432 117 H HN 0.604 nan 8.280 nan 0.000 0.549 118 S N 0.797 116.586 115.700 0.147 0.000 2.474 118 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 118 S C 2.220 176.824 174.600 0.007 0.000 0.997 118 S CA 0.551 58.798 58.200 0.077 0.000 0.949 118 S CB -0.036 63.181 63.200 0.028 0.000 0.766 118 S HN 0.404 nan 8.310 nan 0.000 0.517 119 A N 1.538 124.360 122.820 0.003 0.000 2.014 119 A HA 0.287 4.607 4.320 -0.000 0.000 0.218 119 A C 2.160 179.733 177.584 -0.020 0.000 1.163 119 A CA 0.969 52.994 52.037 -0.020 0.000 0.652 119 A CB -0.433 18.559 19.000 -0.013 0.000 0.808 119 A HN 0.563 nan 8.150 nan 0.000 0.449 120 L N -2.089 119.122 121.223 -0.020 0.000 2.537 120 L HA 0.284 4.624 4.340 -0.000 0.000 0.224 120 L C 0.544 177.377 176.870 -0.062 0.000 1.065 120 L CA 0.195 55.008 54.840 -0.045 0.000 0.860 120 L CB -0.080 41.935 42.059 -0.074 0.000 1.086 120 L HN 0.283 nan 8.230 nan 0.000 0.482 121 M N 2.830 122.387 119.600 -0.073 0.000 2.131 121 M HA 0.292 4.772 4.480 -0.000 0.000 0.345 121 M C -0.741 175.646 176.300 0.145 0.000 1.060 121 M CA -0.117 55.104 55.300 -0.132 0.000 1.011 121 M CB 0.898 33.192 32.600 -0.509 0.000 1.328 121 M HN -0.014 nan 8.290 nan 0.000 0.396 122 K N 1.670 122.172 120.400 0.169 0.000 2.607 122 K HA 0.909 5.229 4.320 -0.000 0.000 0.287 122 K C -1.388 175.034 176.600 -0.296 0.000 0.996 122 K CA -0.642 55.655 56.287 0.017 0.000 0.876 122 K CB 1.753 34.248 32.500 -0.007 0.000 1.496 122 K HN 0.583 nan 8.250 nan 0.000 0.415 123 G N -0.137 108.210 108.800 -0.754 0.000 2.550 123 G HA2 0.534 4.494 3.960 -0.000 0.000 0.293 123 G HA3 0.534 4.494 3.960 -0.000 0.000 0.293 123 G C -1.427 173.228 174.900 -0.408 0.000 1.402 123 G CA -0.285 44.374 45.100 -0.735 0.000 0.784 123 G HN 0.906 nan 8.290 nan 0.000 0.482 124 T N -1.737 112.815 114.554 -0.002 0.000 2.925 124 T HA 0.764 5.114 4.350 -0.000 0.000 0.285 124 T C -0.498 174.420 174.700 0.364 0.000 1.021 124 T CA -0.728 61.472 62.100 0.167 0.000 1.042 124 T CB 2.011 70.950 68.868 0.117 0.000 1.037 124 T HN 0.940 nan 8.240 nan 0.000 0.481 125 L N 1.264 122.696 121.223 0.347 0.000 2.438 125 L HA 0.702 5.042 4.340 -0.000 0.000 0.270 125 L C -1.259 175.751 176.870 0.233 0.000 0.972 125 L CA -0.337 54.677 54.840 0.290 0.000 0.831 125 L CB 2.142 44.401 42.059 0.334 0.000 1.273 125 L HN 0.921 nan 8.230 nan 0.000 0.405 126 T N 5.247 119.876 114.554 0.124 0.000 2.886 126 T HA 0.336 4.686 4.350 -0.000 0.000 0.292 126 T C -0.963 173.757 174.700 0.034 0.000 1.012 126 T CA -0.467 61.708 62.100 0.124 0.000 0.982 126 T CB 1.987 70.915 68.868 0.100 0.000 1.018 126 T HN 0.459 nan 8.240 nan 0.000 0.451 127 L N 5.132 126.390 121.223 0.058 0.000 2.325 127 L HA 0.451 4.791 4.340 -0.000 0.000 0.284 127 L C 0.314 177.191 176.870 0.013 0.000 1.089 127 L CA -0.086 54.754 54.840 0.000 0.000 0.836 127 L CB -0.166 41.909 42.059 0.026 0.000 1.184 127 L HN 0.807 nan 8.230 nan 0.000 0.444 128 K N 0.000 120.393 120.400 -0.011 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 128 K CA 0.000 56.288 56.287 0.001 0.000 0.838 128 K CB 0.000 32.500 32.500 0.001 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543